ACCMS-11 Scientific Program

(The 11th General Conference of the Asian Consortium on Computational Materials Science)

 

May 31 to June 3, 2025 at Kanagawa L-Plaza in Yokohama City, Japan

Organized by Yokohama National University and Tohoku University, Niche

 

 

 

May 31st (Sat)

 

TOMBO Workshop (on the 3rd floor at Kanagawa L-Plaza)

 

13:00-18:00 including Lectures and Hands-on

 

Participants are requested to install “TOMBO 2025 for Windows 64 bit” in their own windows PC

(installer and documents are available at https://tombo.fem.jp/home/download) and bring this PC

 to the seminar. It’s better to install VMD (Visual Molecular Dynamics) and VESTA also beforehand.

 

 

 

Reception, Welcome Party (on the 3rd floor at Kanagawa L-Plaza)

 

18:00-20:00

 

 

 

 

June 1st (Sun) – 3rd (Tue)

 

 

Main Conference (at Kanagawa L-Plaza)

 

Participating Countries / Regions

 

Brazil, Canada, China, Germany, India, Iran, Japan, Kazakhstan, Malaysia,

Netherlands, Philippines, Republic of Korea, Russia, Rwanda, Singapore,

Slovakia, Sweden, Taiwan, Thailand, UK, USA, Viet Nam

 

 

 

June 2nd (Mon)

 

Banquet (on the 2nd floor at Rose Hotel Yokohama)

 

19:00-21:00

 

 

ACCMS-11 Plenary/Keynote/Invited/Oral/Oral (Short) Presentations

 

Plenary Talk 60 min, including discussion

Keynote Talk 40 min, including discussion

Invited Talk 20 min, including discussion

Oral Talk 15 min, including discussion

Oral (Short) Talk for Student 6 min, no discussion (use Poster session for discussion)

 

Room A: 3F

Room B: 4F

Poster Session: 1F (June 1st 16:00-18:00)

Presentation of Odd Number Poster: 16:00-17:00

Presentation of Even Number Poster: 17:00-18:00

 

 

All abstracts are available by clicking the title part of the Presentation

 

June 1st (Sun)

 

9:00-9:30            Opening Ceremony (Room A) (30 minutes)

 

Chair: Prof. Kaoru Ohno

 

Presidential Address: President Izuru Umehara, Yokohama National University, Japan

Opening Address: Prof. Sukit Limpijumnong, President of the National Science and Technology Development Agency, Thailand

Welcome Address: Prof. Hannes Raebiger, Yokohama National University, Japan

Welcome Address: Prof. Yoshiyuki Kawazoe, Tohoku University, NICHe, Japan

 

9:30-10:30          Plenary Talk (Room A) (60 minutes)

 

Chair: Prof. Jisoon Ihm

 

“Novel states in 2D materials and moiré structures: Many-electron interactions and topological effects”

Steven G. Louie1,2

1Physics Department, University of California, Berkeley, CA, USA; 2Lawrence Berkeley National Laboratory, Berkeley, CA, USA

 

10:30-10:50        Coffee Break (Room A&B) (20 minutes)

 

Session I-A (Room A) 10:50-12:36 – 2D Materials –

 

Chair: Prof. Jisoon Ihm

 

10:50-11:10            Invited Talk             I-1

“Topological flat mini-bands in moiré superlattice materials”

Chaoxing Liu

Department of Physics, the Pennsylvania State University, University Park, PA, USA

 

11:10-11:30             Invited Talk             I-2

“Computational design of two-dimensional polar materials for enhanced bulk photovoltaic effect”

Yaguang Guo1,2

1Department of Physics, School of Physical Science and Engineering, Beijing Jiaotong University, Beijing, China; 2Beijing Key Laboratory of Novel Materials Genetic Engineering and Application for Rail Transit, Beijing Jiaotong University, Beijing, China

 

11:30-11:50             Invited Talk             I-3

“High-throughput design of high-performance high-k dielectrics for 2D electronics”

Ming Yang

Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong

 

11:50-12:10             Invited Talk             I-4

“Universal small polaron formation in chemically doped MoS2 mediates impurity-assisted conduction”

Soungmin Bae

Institute for Materials Research, Tohoku University, Japan

 

12:10-12:30            Invited Talk             I-5

“Two-dimensional element ferroelectricity with intrinsically stable charged domain walls”

Yunhao Lu

School of Physics, Zhejiang University, Hangzhou, China

 

12:30-12:36            Oral (Short) Talk     P-14

“Metal-doped C3N monolayer for H2O, CO2, C2H4, and C6-aldehyde adsorption: A DFT investigation”

Watcharin Teeranattapong, Audomsak Sripothongnack, and Pakpoom Reunchan

Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand

 

 

Session I-B (Room B) 10:50-12:36 – Bio-medicine, Magnetism –

 

Chair: Prof. Vannajan Lee (Bio-Medicine) and Prof. Yuko Ichiyanagi (Magnetism)

 

10:50-11:10            Invited Talk             I-6

“Molecular mechanism of contraction of skeletal and cardiac muscles”

Hideo Higuchi1,2

1New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan; 2Universal Biology Institute, Graduate school of Science, The University of Tokyo, Tokyo, Japan

 

11:10-11:30             Invited Talk             I-7

“Heat dissipation and relaxation phenomena of magnetic nanoparticles”

Kentaro Ohara,1 Keita Kodama1 and Yuko Ichiyanagi,1,2

1Department of Physics, Yokohama National University, Yokohama, Japan; 2Gradudate School of Engneering Scence,Osaka University, Toyonaka, Japan

 

11:30-11:50             Invited Talk             I-8

“Interplay of spin-orbit coupling and altermagnetism in two-dimensional altermagnets”

Marko Milivojević,1,2 Marko Orozović,3 Timon Moško,4 Silvia Picozzi,5 Martin Gmitra,4 and Srdjan Stavrić3

1Institute of Informatics, Slovak Academy of Sciences, Bratislava, Slovakia; 2Faculty of Physics, University of Belgrade, Belgrade, Serbia; 3Vinča Institute of Nuclear Sciences, University of Belgrade, Belgrade, Serbia; 4Institute of Physics, Pavol Jozef Šafárik University in Košice, Košice, Slovakia; 5Department of Materials Science, University Milan-Bicocca, Milan, Italy

 

11:50-12:10             Invited Talk             I-9

“Fascinating magnetism and spin transport in 2D materials and van der Waals heterostructures”

Biplab Sanyal, Soheil Ershadrad, Masoumeh Davoudiniya and Sukanya Ghosh

Department of Physics & Astronomy, Uppsala University, Uppsala, Sweden

 

12:10-12:30            Invited Talk             I-10

“Uncovering spin reorientation in magnetic heterostructures: DFT- based spin-orbit torque method”

Yu-Hui Tang

Department of Physics, National Central University, Taoyuan, Taiwan

 

12:30-12:36            Oral (Short) Talk     P-7

“Exploring surface magnetism in transition metal oxides for oxygen electrolysis”

Wala Elsayed,1 Omololu Akin-Ojo,2 and Nicola Seriani3

1ICTP-East African Institute for Fundamental Research (EAIFR), University of Rwanda, Kigali, Rwanda; 2Department of Physics, University of Ibadan, Ibadan, Nigeria; 3Condensed Matter and Statistical Physics Group, Abdus Salam International Centre for Theoretical Physics Trieste, Italy

 

 

12:36-13:40        Lunch (Room A&B)       (64 minutes)

 

Session II-A (Room A) 13:40-15:47 – MXene –

 

13:40-14:20        Keynote Talk (1)

 

Chair: Prof. Hannes Raebiger

 

“From MAX phases to MXenes: A First-Principles Exploration”

Mohammad Khazaei

Department of Physics, University of Tehran, Tehran, Iran

 

Chair: Dr. Soungmin Bae

 

14:20-14:26            Oral (Short) Talk     P-35

“DFT study of CO, NH3, and NO adsorption on Ti3C2O2 MXene under biaxial strain”

Satchakorn Khammuang and Komsilp Kotmool

Atomistic Material Design and Engineering Laboratory, School of Integrated Innovative Technology (SIITec), King Mongkut’s Institute of Technology Ladkrabang, Bangkok, Thailand

 

14:26-14:32            Oral (Short) Talk     P-34

“Electronic properties and shuttle effect inhibition in two-dimensional Mo2CT2 (T = S, O) MXenes for sodium-sulfur batteries: A density functional theory study”

Anan Udomkijmongkol and Komsilp Kotmool

School of Integrated Innovative Technology, King Mongkut’s Institute of Technology Ladkrabang, Bangkok, Thailand

 

14:32-14:47            Oral Talk                  O-1

“Phonon-mediated superconductivity in Janus MoWX (X = C, N) MXenes”

Sirinee Thasitha and Komsilp Kotmool

School of Integrated Innovative Technology, King Mongkut’s Institute of Technology Ladkrabang, Bangkok, Thailand

 

14:47-15:07            Invited Talk             I-11

“Tunable Li diffusion in MXene bilayers: Insights from first-principles calculations”

Tanawat Sawasdee,1,2 Thanundon Kongnok,1,2 Ittipon Fongkaew,1,2 Suwit Suthirakun,3 Adisak Boonchun,2 Pakpoom Reunchan,2 Narasak Pandech,2 Jariyanee Prasongkit,2 and Sirichok Jungthawan1,2

1School of Physics, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, Thailand; 2Thailand Center of Excellence in Physics, Ministry of Higher Education, Science, Research and Innovation, Bangkok, Thailand; 3School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, Thailand

 

15:07-15:27            Invited Talk             I-12

“Ab-initio Hall factor formulation and its application in functional group identification of semiconducting MXenes”

Satadeep Bhattacharjee,1 Anup Kumar Mandia,2 Namitha Anna Koshi,1 Bhaskaran Muralidharan,2 and Seung-Cheol Lee1,3

1Indo Korea Science and Technology Center, Bangalore (IKST), India; 2Indian Institute of Technology, Bombay (IIT-Bombay), India; 3Korea institute of Science and Technology (KIST), Republic of Korea

 

15:27-15:47            Invited Talk             I-13

“Revealing the unique catalytic landscape of anti-MXene borides for nitrogen and nitrate reduction”

Viet Quoc Bui,1 Thi H. Ho,2 and Yoshiyuki Kawazoe3

1Advanced Institute of Science and Technology, The University of Danang, Danang, Vietnam; 2Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam; 3New Industry Creation Hatchery Center, Tohoku University, Sendai, 980-8579, Japan

 

 

Session II-B (Room B) 13:40-15:48 – Dielectric Materials, Semiconductors –

 

Chair: Prof. Umesh Waghmare and Prof. Talgat Inerbaev

 

13:40-13:46            Oral (Short) Talk     P-11

“Modulation of phonon scattering and coherence for tuning lattice thermal conductivity of crystalline materials”

Chenxin Zhang and Qian Wang

School of Materials Science and Engineering, Peking University, Beijing, China

 

13:46-13:52            Oral (Short) Talk     P-25

“Exploring high-performance Al-O based thermoelectric materials working at high temperatues using first-principles calculations in combination with machine learning”

Rongrong Bi1, Yusuke Noda2, Toshiaki Nishii3 and Jun Onoe1

1Department of Energy Science and Engineering, Nagoya University, Nagoya, Japan; 2Department of Physics and Information Technology, Kyushu Institute of Technology, Fukuoka, Japan; 3Research & Development Dept., Electric Power Development Co., Ltd. (J-Power), Tokyo, Japan

 

13:52-13:58            Oral (Short) Talk     P-23

“Enhancing n-type conductivity in ZnO through chlorine and fluorine doping: Hybrid functional calculations”

Supparat Charoenphon,1 Audomsak Sripothongnack,1 Isao Watanabe2 and Pakpoom Reunchan1

1Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand; 2Nuclear Structure Research Group, Nishina Center for Accelerator-Based Science, RIKEN, Wako, Japan

 

13:58-14:13            Oral Talk                  O-2

“Unraveling hydrogen defects in delafossite CuMO2: Impact on p-type conductivity and vibrational signatures”

Aroon Ananchunsuek,1 Intuon Chatratin,2 Anderson Janotti,2 Sirichok Jungthawan,3 Jiraroj T-Thienprasert,1 and Pakpoom Reunchan1

1Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand; 2Department of Materials Science and Engineering, University of Delaware, Delaware, USA; 3School of Physics, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima, Thailand

 

14:13-14:28            Oral Talk                  O-3

“Near-infrared mechanoluminescence of ZnO co-doped with Li and Nd”

Tomoki Uchiyama1 A. Sakatani,1 R. Omori,1 K. Otonari,1 X. G. Zheng,1,2 and C. N. Xu1

1Department of Materials Science, Tohoku University, Japan; 2Department of Physics, Saga University, Japan

 

14:28-14:48            Invited Talk             I-14

“Rh-doped BaTiO3: Optical and catalytic properties”

Talgat Inerbaev,1,2 A. Abuova,1 and F. Abuova

1Department of Technical Physics, L.N. Gumilyov Eurasian National University, Astana, Kazakhstan; 2Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Science, Moscow, Russia

 

14:48-15:08            Invited Talk             I-15

“Development of mechanoluminescence and multipiezo materials”

Chao-Nan Xu

Department of Materials Science and Engineering, Tohoku University, Japan

 

15:08-15:28            Invited Talk             I-16

“Stability and structural distortion in compositionally complex ceramics from first-principles calculations”

Theresa Davey,1,2 Hazel Gardner,3 Duc Nguyen-Manh,3 James Wade-Zhu,3 Ying Chen,2 and Simon Middleburgh1

1School of Computer Science and Engineering, Bangor University, Bangor, UK; 2School of Engineering, Tohoku University, Sendai, Japan; 3Materials Division, United Kingdom Atomic Energy Authority, Abingdon, UK

 

15:28-15:48            Invited Talk             I-17

“Phase transitions in CsPbBr3: evaluating perovskite behavior over different time scales”

Gustavo M. Dalpian

Institute of Physics, University of São Paulo, São Paulo, SP, Brazil

 

 

15:48-16:00+α    Coffee Break (Room A&B)          (12(13) minutes or more)

 

16:00-18:00        Poster Session    (120 minutes)

 

 

June 2nd (Mon)

 

Session III-A (Room A) 9:00-10:20 – Berry Phase –

 

Chair: Prof. Gour P. Das

 

9:00-9:40            Keynote Talk (2)

 

“Quantum Geometry of Electrons in 2D Materials: Proposals of GQuES Spectroscopies and Anomalous Hall Transistor”

R. Bhuvaneswari,1 Surabhi Menon,1 M. M. Deshmukh,2 and Umesh V. Waghmare1

1School of Materials Science, JNCASR, Bangalore 560064 India; 2Department of Condensed Matter Physics, TIFR, Mumbai

 

Chair: Prof. Qiang Sun

 

9:40-10:00               Invited Talk             I-18

“Berry curvature and anomalous thermal Hall effect in magnetic Weyl semimetal : A case study”

Abhirup Roy Karmakar,1 Arghya Taraphder,1 and Gour P. Das2

1Department of Physics, Indian Institute of Technology Kharagpur, W.B., India; 2Research Institute for Sustainable Energy (RISE), TCG Centres for Research and Education in Science and Technology, Sector V, Salt Lake, Kolkata, India

 

10:00-10:20            Invited Talk             I-19

“Nonlinear electric generation of magnetization in time-reversal-even centrosymmetric metals”

Guang-Yu Guo1,2

1Department of Physics, National Taiwan University, Taipei, Taiwan; 2Physics Division, National Center for Theoretical Sciences, Taipei 10617, Taiwan

 

 

Session III-B (Room B) 9:00-10:21 – Nonadiabatic/excited state MD, GW  I –

 

Chair: Prof. Hannes Raebiger

 

9:00-9:20                Invited Talk             I-20

“Excess proton/deuteron in light/heavy water solvent using path integral molecular dynamics simulation”

Kazuki Tatenuma, Makito Takagi, Tomomi Shimazaki, and Masanori Tachikawa

Graduate School of NanoBioScience, Yokohama City University, Yokohama, Japan

 

9:20-9:40                Invited Talk             I-21

“TD-DFT analysis of DNA mutations and protonation-induced base pair mismatches”

Vannajan Sanghiran Lee1, Muhammad Zhafran Bin Zakaria1, Aaditya Manjanath2, Ryoji Sahara2, Yoshiyuki Kawazoe3, and Kaoru Ohno4

1Department of Chemistry, Center of Excellence in Quantum Information Science and Technology (QiST), Faculty of Science, Universiti Malaya, Kuala Lumpur, Malaysia; 2Research Center for Structural Materials, National Institute for Materials Science, Tsukuba, Japan; 3New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan; 4Graduate School of Engineering, Yokohama National University, Yokohama, Japan

 

9:40-10:00              Invited Talk             I-22

“Time-dependent GW molecular dynamics – a new possible paradigm for an accurate description of dynamics of photochemical reactions”

Aaditya Manjanath1, Muhammad Zhafran Bin Zakaria2, Vannajan Sanghiran Lee2, Ryoji Sahara1, Kaoru Ohno3, and Yoshiyuki Kawazoe4

1Research Center for Structural Materials, National Institute for Materials Science, Tsukuba Japan; 2Department of Chemistry, Center of Excellence in Quantum Information Science and Technology, Faculty of Science, Universiti Malaya, Kuala Lumpur, Malaysia; 3Graduate School of Engineering, Yokohama National University, Yokohama, Japan; 4New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan

 

10:00-10:15            Oral Talk                  O-4

“Development and application of oxidation-state constrained density functional theory (OS-CDFT) for quantitative description of electron transfer problems”

Patrick H.-L. Sit and Calvin Ku

School of Energy and Environment, City University of Hong Kong, Hong Kong, China

 

10:15-10:21            Oral (Short) Talk     P-8

“Multi-scale simulations of dual-vacancy effects on piezoelectric polarization for enhanced H2 evolution in ZnIn2S4 nanosheets”

Ming-Yuan Hung,1 Yen-Ting Kuo,2 and Hong-Kang Tian1,2

1Program on Smart and Sustainable Manufacturing, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University, Tainan, Taiwan; 2Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

 

 

10:20(21)-10:50  Coffee Break (Room A&B)          (30(29) minutes)

 

Session IV-A (Room A) 10:50-12:30 – Topological Material –

 

Chair: Prof. G. P. Das

 

10:50-11:10             Invited Talk             I-23

“Engineering correlated quantum phases in 2D charge-density-wave 1T-TMDs”

Kyung-Hwan Jin

Department of Physics and Research Institute for Materials and Energy Sciences, Jeonbuk National University, Jeonju, Republic of Korea

 

11:10-11:30             Invited Talk             I-24

“Topological quantum materials for the anode and cathode of metal-ion batteries”

Qiang Sun

School of Materials Science and Engineering, Peking University, Beijing, China

 

11:30-11:50             Invited Talk             I-25

“Nonlinear Hall responses in noncentrosymmetric quantum materials”

Jizhang Wang1, Erqing Wang1, Hui Zeng2, Wenhui Duan2, and Huaqing Huang1

1School of Physics, Peking University, Beijing, China; 2Department of Physics, Tsinghua University, Beijing, China

 

11:50-12:10             Invited Talk             I-26

“Field tunable topological Hall effect in skyrmion crystals”

Birabar Ranjit Kumar Nanda,1,2,3 Arijit Mandal,1,2 Pratik Sahu,1,2 and Sashi Satpathy1,2

1Condensed Matter Theory and Computational Lab, Department of Physics, IIT Madras, Chennai, India; 2Center for Atomistic Modelling and Materials Design, IIT Madras, Chennai, India; 3Department of Physics, University of Missouri, Columbia, MO, USA

 

12:10-12:30            Invited Talk             I-27

“Topological material database and machine learning on it”

Hongming Weng

Institute of Physics, Chinese Academy of Sciences, Beijing, P. R. China

 

 

Session IV-B (Room B) 10:50-12:30 – Alloysx I –

 

Chair: Dr. Ryoji Sahara and Prof. Ying Chen

 

10:50-11:10             Invited Talk             I-28

“Stability and novel ordered phases prediction in unclear fuel materials”

Ying Chen1 and Hua Yun Geng2

1School of Engineering, Tohoku University, Sendai, Japan; 2Institute of Fluid Physics, Mianyang, China

 

11:10-11:30             Invited Talk             I-29

“Incompatibility stresses at grain boundaries in strained materials”

Kai Liu and Marcel H.F. Sluiter

Department of Materials Science and Engineering, Delft University of Technology, Delft, the Netherlands

 

11:30-11:50             Invited Talk             I-30

“Neural network molecular dynamics simulations on chemical-reaction-induced fracture and wear processes”

Momoji Kubo

Institute for Materials Research, Tohoku University, Sendai, Japan

 

11:50-12:10             Invited Talk             I-31

“Valence electron concentration dependency in semi-ordered high-entropy alloys: L12, D023, and D022 phases”

Hiroshi Mizuseki1, Ryoji Sahara2, Kenta Hongo3

1Korea Institute of Science and Technology, Seoul, Republic of Korea; 2National Institute for Materials Science, Tsukuba, Japan; 3Research Center for Advanced Computing Infrastructure, JAIST, Ishikawa, Japan

 

12:10-12:30            Invited Talk             I-32

“Phase transition and caloric effect in MnCoGe-based alloys”

Jian-Tao Wang,1,2,3 Zi-Bing Yu,1,2 Feiran Shen,1,2 and Feng-Xia Hu1,2,3

1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, China; 2School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China; 3Songshan Lake Materials Laboratory, Dongguan, Guangdong, China

 

 

12:30-13:40        Lunch (Room A&B)       (70 minutes)

 

Session V-A (Room A) 13:40-15:20 – Catalysts I –

 

Chair: Prof. Ranjit Thapa

 

13:40-14:00            Invited Talk             I-33

“Structure–property relationship of oxygen-doped two-dimensional gallium selenide for efficient water splitting”

Ephrem G. Demissie,1 Wai Kit Tang,2 and Chi-Kit Andy Siu,1

1Department of Chemistry, City University of Hong Kong, Hong Kong SAR, P. R. China; 2Department of Chemistry, Universiti Malaya, Malaysia

 

14:00-14:20            Invited Talk             I-34

“In-situ reconstruction of catalyst in catalysis”

Hui Pan

Institute of Applied Physics and Materials Engineering, University of Macau, Macao SAR, P. R. China

 

14:20-14:40            Invited Talk             I-35

“Computational-aided design of the catalysts for CH4 activation and conversion”

Hou-Jen Lai, Santhanamoorthi Nachimuthu, Guan-Cheng Xie, and Jyh-Chiang Jiang

Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan

 

14:40-15:00            Invited Talk             I-36

“Computational design of heteroleptic palladium precatalysts in the activation process for cross-coupling reactions”

Wei-Chih Chen

Department of Applied Chemistry, Providence University, Taichung, Taiwan

 

15:00-15:20            Invited Talk             I-37

“Dual single atom catalysts for highly selective CO2-to-C2 conversion”

Soressa Abera Chala1 and Bing Joe Hwang1,2

1Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan; 2Sustainable Electrochemical Energy Development (SEED) Cener , National Taiwan University of Science and Technology, Taipei, Taiwan;

 

 

Session V-B (Room B) 13:40-15:18 – Carbon Materials I –

 

Chair: Prof. Qian Wang

 

13:40-14:00            Invited Talk             I-38

“Science and applications of one-dimensional peanut-shaped C60 polymer”

Jun Onoe

Department of Energy Science and Engineering, Ngoya University, Nagoya, Japan

 

14:00-14:20            Invited Talk             I-39

“Quantum chemical studies on functionalities of π molecular systems”

Yasutaka Kitagawa

Graduate School of Engineering Science, The University of Osaka, Osaka, Japan

 

14:20-14:40            Invited Talk             I-40

“Simulation on structure and properties of diamond-like carbon films”

Xiaowei Li,1 Aiying Wang,2 and Kwang-Ryeol Lee3

1School of Materials Science and Physics, China University of Mining and Technology, Xuzhou, China; 2State Key Laboratory of Marine Materials and Related Technologies, Ningbo Institute of Materials Technology and Engineering, Ningbo, China; 3Computational Science Research Center, Korea Institute of Science and Technology, Seoul, Republic of Korea

 

14:40-15:00            Invited Talk             I-41

“Discrete geometric analysis and carbon structures”

Hisashi Naito1 and Motoko Kotani2

1Graduate School of Mathematics, Nagoya University, Nagoya, Japan; 2AIMR, Tohoku University, Sendai, Japan

 

15:00-15:06            Oral (Short) Talk     P-6

“Penta-octa-graphene-based monolayers as high-capacity lithium-ion battery anodes: A first-principles study”

Thanasee Thanasarnsurapong, Suchanuch Sringamprom, and Adisak Boonchun

Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, Thailand

 

15:06-15:12            Oral (Short) Talk     P-15

“Controlling NO2 adsorption on defective graphene through strain: A DFT study”

Meng Yin,1 Ying Chen,1 Hideo Miura,2 and Ken Suzuki3

1School of Engineering, Tohoku University, Sendai, Japan; 2Co-creation Institure for Advanced Materials, Shimane University, Shimane, Japan; 3Green X-tech center, Green Goals Initiative, Tohoku University, Sendai, Japan

 

15:12-15:18            Oral (Short) Talk     P-26

“Machine-learning-assisted prediction of catalytic activity of alloy spherical nanoparticles for the hydrogen evolution reaction”

Hung Ngo Manh and Sang Uck Lee

Sungkyunkwan University, Republic of Korea

 

 

15:20(18)-15:50  Coffee Break (Room A&B)          (30(32) minutes)

 

Session VI-A (Room A) 15:50-17:35 – Catalysts II, Battery –

 

Chair: Prof. Chi-Kit Andy Siu

 

15:50-16:10            Invited Talk             I-42

“2D van der Waals heterostructures: Insights on their electronic structure, and their potential role in sodum-ion battery and water splitting”

Darwin B. Putungan

Institute of Physics, College of Arts and Sciences, University of the Philippines Los Baños, College, Laguana, Philippines

 

16:10-16:30            Invited Talk             I-43

“Computational Insights and Experimental Integration in Energy Materials: The Role of DFT in Sustainable Energy Solutions”

Siriporn Jungsuttiwong

Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani, Thailand

 

16:30-16:50            Invited Talk             I-44

“Powering next-gen batteries-using multi-scale simulation”

Abhijit Chatterjee

BIOVIA, Dassault Systèmes, Tokyo, Japan

 

16:50-17:05            Oral Talk                  O-5

“Harnessing two-dimensional materials for high-performance metal-sulfur batteries”

Thanayut Kaewmaraya,1,2 Niphat Thatsami,1 Pornsawan Sikam,3 and Tanveer Hussain4

1Department of Physics, Khon Kaen University, Khon Kaen, Thailand; 2Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), NANOTEC -KKU RNN on Nanomaterials Research and Innovation for Energy, Khon Kaen University, Khon Kaen, Thailand; 3Office of Research Administration, Chiang Mai University, Chiang Mai, Thailand; 4School of Science and Technology, University of New England, Armidale, New South Wales, Australia

 

17:05-17:20            Oral Talk                  O-6

“Design principles for electrode surface modification in Li-ion batteries by ESM-RISM calculations”

Tamio Ikeshoji,1,2 Seiichiro Ishino,1 Toshihiro Kaneko,1 and Takanori Itoh1

1NISSAN ARC, Ltd., Yokosuka, Japan; 2National Institute of Industrial Science and Technology (AIST), Japan

 

17:20-17:35            Oral Talk                  O-7

“Emerging functionalities of complex hydrides in solid-state batteries and cooling”

Kartik Sau1,2 Ming Zeng,3 Carlos Escorihuela-Sayalero,3 Tamio Ikeshoji,2 Shigeyuki Takagi,4 Sangryun Kim,5 María Barrio,3 Josep-Lluís Tamarit,3 Pol Lloveras,3 Claudio Cazorla,3 and Shin-ichi Orimo1,5

1Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Japan; 2Mathematics for Advanced Materials Open Innovation Laboratory (MathAM-OIL), AIST, c/o WPI-AIMR, Tohoku University, Japan; 3Grup de Caracterizació de Materials, Departament de Física, EEBE and Barcelona Research Center in Multiscale Science and Engineering Universitat Politècnica de Catalunya, Spain; 4Institute for Materials Research (IMR), Tohoku University, Japan; 5Graduate School of Energy Convergence, Gwangju Institute of Science and Technology (GIST), Republic of Korea

 

 

Session VI-B (Room B) 15:50-17:36 – Carbon Materials II, Sensor –

 

Chair: Prof. Jun Onoe

 

15:50-16:10            Invited Talk             I-45

“A decade of penta-graphene: From theorical prediction to novel pentagonal materials”

Qian Wang

School of Materials Science and Engineering, Peking University, Beijing, China

 

16:10-16:30            Invited Talk             I-46

“Topology optimization for material and structural design”

Junji Kato

Civil and Environmental Engineering, Nagoya University, Nagoya, Japan

 

16:30-16:45            Oral Talk                  O-8

“Cavity-mediated electron-electron interactions: Renormalizing Dirac states in graphene”

Hang Liu,1 Francesco Troisi,1 Hannes Hübener,1 Simone Latini,2 and Angel Rubio1

1Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee, Hamburg, Germany; 2Department of Physics, Technical University of Denmark, Kgs. Lynby, Denmark

 

16:45-17:00            Oral Talk                  O-9

“Influence of CNT orientation on the mechanical properties of SiC/CNT composites: A molecular dynamics study”

Yixin Su1,2, Shogo Fukushima,2,1, Yusuke Ootani2, Nobuki Ozawa1,2, and Momoji Kubo2,1

1New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan; 2Institute for Materials Research, Tohoku University, Sendai, Japan

 

17:00-17:15            Oral Talk                  O-10

“Graphene/h-BN heterostructures: Advanced ammonia gas sensors with high performance in humid conditions”

Viet Bac T. Phung,1 Tran Thi Nhan,2 and Phi Long Nguyen1,3

1Center for Environmental Intelligence and College of Engineering & Computer Science, VinUniversity, Hanoi, Vietnam; 2Faculty of Fundamental Sciences, Hanoi University of Industry, Hanoi, Vietnam; 3Faculty of Electrical Engineering, Hanoi University of Industry, Hanoi, Vietnam

 

17:15-17:30            Oral Talk                 O-11

“Exotic band topologies in carbon allotropes”

Kun Bu1 and Jian-Tao Wang2

1School of Physics and Optoelectronic Engineering, Shandong University of Technology, Zibo, China; 2Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, China

 

17:30-17:36                             Oral (Short) Talk     P-18

“High selectivity of penta-BeAs2 for toxic gas sensor: A theoretical investigation”

Suchanuch Sringamprom, Thanasee Thanasarnsurapong, Teeraphat Watcharatharapong, and Adisak Boonchun

Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand

 

 

19:00-21:00        Banquet (on the 2nd floor at Rose Hotel Yokohama)         (120 minutes)

 

 

June 3rd (Tue)

 

Session VII-A (Room A) 9:00-10:15 – Materials Informatics I –

 

9:00-9:40            Keynote Talk (3)

 

Chair: Prof. Kenta Hongo

 

“Standardization of Materials R&D Data Schema and Keywords”

Kwang-Ryeol Lee

Computational Science Research Center, Korea Institute of Science and Technology, Seoul, Korea

 

Chair: Prof. Kenta Hongo

 

9:40-10:00               Invited Talk             I-47

“Autonomous experiments for thin films and solid materials – Theorists can confirm their predictions using this system –”

Taro Hitosugi1,2

1Department of Chemistry, School of Science, The University of Tokyo, Japan; 2School of Materials and Chemical Technology, Institute of Science Tokyo, Japan

 

10:00-10:15            Oral Talk                  O-12

“Accelerating materials design via computation and machine learning combined approaches”

Yanming Wang

Global Institute of Future Technology, Shanghai Jiao Tong University, Shanghai, China

 

 

Session VII-B (Room B) 9:00-10:16 – Surfaces I, Electrolytes, Alloys II –

 

Chair: Dr. Tamio Ikeshoji

 

9:00-9:06                 Oral (Short) Talk     P-21

“Exploring surface stability of Li-argyrodite solid electrolytes using first-principles calculations combined with machine-learning interatomic potentials”

Jing-Yan Wu and Hong-Kang Tian

Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

 

9:06-9:21                 Oral Talk                  O-13

“Role of the electrolyte solvent effects on polysulfides adsorption characteristics in metal-sulfur batteries”

Pornsawan Sikam1,2, Niphat Thatsami3, Pathipat Latthiwan3, Anucha Watcharapasorn2, Pairot Moontragoon3, Tanveer Hussian4, Thanayut Kaewmaraya3, and Sébastien Lebègue5

1Office of Research Administration, Chiang Mai University, Chiang Mai, Thailand; 2Center of Excellence in Materials Science and Technology, Materials Science Research Center, Faculty of Science, Chiang Mai University, Thailand; 3Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen, Thailand; 4School of Science and Technology, University of New England, Armidale, New South Wales, Australia; 5Université de Lorraine and CNRS, LPCT, UMR 7019, Vandœuvre-lès-Nancy, France

 

9:21-9:36                  Oral Talk                  O-14

“Discovering oxide solid electrolytes through topology-constrained crystal structure prediction”

Seungwoo Hwang,1 Jiho Lee,1 Youngho Kang,2 Seungwu Han,1 and Sungwoo Kang3

1Seoul National University, Seoul, Korea; 2Incheon National University, Incheon, Korea; 3Korea Institute of Science and Technology (KIST), Seoul, Korea

 

9:36-9:56                 Invited Talk             I-48

“Multiscale modeling of neutron irradiated materials”

Guang-Hong Lu1,2, Hong-Bo Zhou1,2, Yu-Hao Li1,2 and NINUM team

1School of Physics, Beihang University, China; 2Center for Advanced Nuclear Materials, Beihang University, China

 

9:56-10:16               Invited Talk             I-49

“Radiation-induced segregation and precipitation of rhenium in tungsten”

Hong-Bo Zhou, Yu-Hao Li, Guang-Hong Lu

School of Physics, Beihang University, Beijing, China

 

 

10:15(6)-10:35    Coffee Break (Room A&B)          (20(19) minutes)

 

Session VIII-A (Room A) 10:35-12:35 – Materials Informatics II –

 

Chair: Prof. Kwang-Ryeol Lee

 

10:35-10:55            Invited Talk             I-50

“Beyond d-band center to identify the catalyst for oxygen evolution reaction: DFT combined with interpretable machine learning”

Ranjit Thapa

Department of Physics & Centre for Computational and Integrative Sciences, SRM University - AP, Amaravati -, Andhra Pradesh, India

 

10:55-11:15             Invited Talk             I-51

“Bayesian optimization with Gaussian process assisted by deep learning for material designs”

Shin Kiyohara

Institute for Materials Research, Tohoku University, Sendai, Japan

 

11:15-11:35             Invited Talk             I-52

“Machine learning for material property prediction and applications in high entropy alloys”

Jun Ni

State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing, China

 

11:35-11:55             Invited Talk             I-53

“Predicting the molecular electronic properties by chemical knowledge based machine learning approach”

Sheng-Hsuan Hung,1,2 Zong-Rong Ye,1,2 Berlin Chen,2,3 and Ming-Kang Tsai1,3

1Department of Chemistry, National Taiwan Normal University, Taipei, Taiwan; 2Intelligen Computing for Sustainable Development Research Center, National Taiwan Normal University, Taipei, Taiwan; 3Department of Computer Science and Engineering, National Taiwan Normal University, Taipei, Taiwan

 

11:55-12:15             Invited Talk             I-54

“Machine learning for computational materials physics”

Lei Shen

Department of Mechanical Engineering, National University of Singapore, Singapore

 

 

12:15-12:35            Invited Talk             I-55

“Data-driven materials exploration: Integrating machine learning and ab initio simulations”

Kenta Hongo

Research Center for Advanced Computing Infrastructure, JAIST, Japan

 

 

Session VIII-B (Room B) 10:35-12:34 – GW, Solar Cells, Surface II –

 

Chair: Dr. Hisato Yasumatsu

 

10:35-10:55            Invited Talk             I-56

“All-electron GW calculation of the electronic structure in light-element-doped TiO2”

Ryoji Sahara,1 Takashi Ishikawa,2 Kaoru Ohno,3 Kyosuke Ueda,2 and Takayuki Narushima2

1Research Center for Structural Materials, National Institute for Materials Science, Tsukuba, Japan; 2Department of Materials Processing, Tohoku University, Sendai, Japan; 3Graduate School of Engineering, Yokohama National University, Yokohama, Japan

 

10:55-11:15             Invited Talk             I-57

“Nonlinear optics driven phase transition in ferroics”

Jian Zhou

School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, P.R. China

 

11:15-11:35             Invited Talk             I-58

“Static electricity from first principles”

Yong-Hyun Kim1,2

1Department of Physics, KAIST, Daejeon, Republic of Korea; 2School of Physics, Suranaree University of Technology, Nakhon Ratchasima, Thailand

 

11:35-11:55             Invited Talk             I-59

“Computational strategies for designing stable and high-performance non-fullerene acceptors in organic solar cells”

Mahesh Kumar Ravva

Department of Chemistry, SRM University-AP, Amraravati, Andhra Pradesh, India

 

11:55-12:10             Oral Talk                  O-15

“Trap-assisted nonradiative recombinations from first principles”

Fangzhou Zhao,1,2 Mark E. Turiansky,2 Audrius Alkauskas,3 and Chris G. Van de Walle2

1Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany; 2Materials Department, University of California, Santa Barbara, USA; 3Center for Physical Sciences and Technology (FTMC), Vilnius, Lithuania

 

12:10-12:16            Oral (Short) Talk     P-27

“Optimizing FAPbI3 perovskite solar cells via defect passivation: The role of DFT simulations”

Seong Chan Cho and Sang Uck Lee

School of Chemical Engineering, Sungkyunkwan University, Suwon, Republic of Korea

 

12:16-12:22            Oral (Short) Talk     P-32

“Electronic descriptor to identify the activity of SACs for e-NRR and effect of BF3 as electrolyte ion”

Narad Barman,1 Samadhan Kapse,1 and Ranjit Thapa1,2

1Department of Physics, SRM University AP, Amaravati, Andhra Pradesh, India; 2Centre of Computational and Integrative Science, SRM University – AP, Amaravati, Andhra Pradesh, India

 

12:22-12:28            Oral (Short) Talk     P-17

“Coating-induced enhancement of surface-enhanced Raman scattering: Multi-scale computational insights”

Yu-Cheng Kuo1, Ming-Yuan Hung1, Cheng-Shen Yeh2, Hong-Kang Tian1,3

1Program on Smart and Sustainable Manufacturing, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University, Tainan, Taiwan; 2Department of Chemistry, National Cheng Kung University, Tainan, Taiwan; 3Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

 

12:28-12:34            Oral (Short) Talk     P-13

“First-principles study of hydrogen adsorption on metal-decorated SnS2 and SnSe2 monolayers under electric fields”

Audomsak Sripothongnack,1 Watcharin Teeranattapong,1 Supparat Charoenphon,1 Adisak Boonchun,1 Thanayut Kaewmayara,2 and Pakpoom Reunchan1

1Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand; 2Department of Physics, Faculty of Science, Khon Kaen University, Mueang Khon Kaen, Thailand

 

 

12:35(4)-13:35    Lunch (Room A&B)       (60(61) minutes)

 

Session IX-A (Room A) 13:35-15:10 – Materials Informatics III –

 

Chair: Prof. Hiroshi Mizuseki

 

13:35-13:55            Invited Talk             I-60

“Unraveling the effects of pore size and diamine functionalization on CO2 diffusion in metal-organic frameworks using Machine-Learning Interatomic Potentials”

Joharimanitra Randrianandraina1 and Jung-Hoon Lee1,2

1Computational Science Research Center, Korea Institute of Science and Technology, Seoul, Republic of Korea; 2KU-KIST Graduate School of Converging Science and Technology, Korea University, Seoul, Republic of Korea

 

13:55-14:15            Invited Talk             I-61

“Exploring energy materials via hybrid modeling: Atomic, continuum-scale, and machine learning potentials”

Hong-Kang Tian1,2,3

1Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan; 2Program on Smart and Sustainable Manufacturing, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University, Tainan, Taiwan; 3Hierarchical Green-Energy Materials (Hi-GEM) Research Center, National Cheng Kung University, Tainan, Taiwan

 

14:15-14:35            Invited Talk             I-62

“Thermodynamic database comparison between first-principles calculations and neural network potential”

Arkapol Saengdeejin1, Ryoji Sahara1, Yoshiyuki Kawazoe2, Kazuyuki Higashino3, Hiori Kino4,5, and Toyohiro Chikyow5

1National Institute for Materials Science, Research Center for Structural Materials, Tsukuba, Japan; 2NICHe, Tohoku University, Sendai, Japan; 3NETS Co., Ltd., Tsurugashima, Saitama, Japan; 4Research Center for Materials Informatics, The Institute of Statistical Mathematics, Tachikawa, Tokyo, Japan; 5National Institute for Materials Science, Tsukuba, Japan

 

14:35-14:55            Invited Talk             I-63

“Smart simulations: On-the-fly machine learning force fields for lattice thermal conductivity in 2D materials”

Thanasee Thanasarnsurapong,1 Panyalak Detrattanawichai,2 and Adisak Boonchun1

1Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand; 2Department of Materials, Imperial College London, London, United Kingdom

 

14:55-15:10            Oral Talk                  O-16

“Lithium localization by anions in argyrodite solid electrolytes from machine-learning-based simulations”

Hyun-Jae Lee and Byungju Lee

Korea Institute of Science and Technology, Republic of Korea

 

 

Session IX-B (Room B) 13:35-15:10 – Functional Molecules, Clusters, Ferroics –

 

Chair: Dr. Rodion Belosludov

 

13:35-13:55            Invited Talk             I-64

“Development of first-principles GWΓ method by considering first-order three-point vertex corrections”

Yoshifumi Noguchi

Graduate School of Engineering, Shizuoka University, Shizuoka, Japan

 

13:55-14:15            Invited Talk             I-65

“First principles calculation of exotic particle systems”

Daisuke Yoshida

Department of Physics, Tohoku University, Sendai, Japan

 

14:15-14:35            Invited Talk             I-66

“From ideal to real handling of clusters to acquire practical functionality”

Hisato Yasumatsu

Advanced Research and Innovation Center, Research & Development Center, DENSO CORPORATION, Aichi, Japan

 

14:35-14:55            Invited Talk             I-67

“Functional nanomaterials for hydrogen production and CO2 reduction”

Yasuyuki Hikita

Advanced Research & Innovation Center, DENSO CORPORATION, Japan

 

14:55-15:10            Oral Talk                  O-17

“DFT - Proposed mechanism of Friedel–Crafts acylation of indole using metal triflate catalysts”

Kieu Van T. Nguyen,1,2 Khung M. Trang,1,2 Tam T. V. Mai,1,2 Quan Phung,1,2 Phuong Hoang Tran,1,2 Yoshiyuki Kawazoe,3 and Nguyen Nguyen Tran Pham1,2

1Faculty of Chemistry, University of Science, Ho Chi Minh City, Vietnam; 2Vietnam National University, Ho Chi Minh City, Vietnam; 3New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan

 

 

15:10-15:30        Coffee Break (Room A&B)          (20 minutes)

 

Session X-A (Room A) 15:30-17:20 – Phase Transition, Superconductor, Nanomaterials –

 

Chair: Prof. Yoshiyuki Kawazoe

 

15:30-15:50            Invited Talk             I-68

“Automated identification of pathways and transition states in solid state transformations”

John S. Tse,1 N. Ukojli,1 and K. Yin2

1Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada; 2Department of Physics, Linyi University, Shandong, China

 

15:50-16:10            Invited Talk             I-69

“First-principles calculation of superconducting properties: Tc and Hc”

Mitsuaki Kawamura

Faculty of Engineering, Yokohama National University, Yokohama, Japan

 

16:10-16:30            Invited Talk             I-70

“Graph theoretic analysis of zeolite framework topologies”

Craig A. J. Fisher,1 Yukichi Sasaki,1 and Toru Wakihara2

1Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan; 2Dept. Chemical System Engineering, The University of Tokyo, Tokyo, Japan

 

16:30-16:50            Invited Talk             I-71

“The effect of the MOF framework on electronic and structural properties of the encapsulated guest species”

Rodion V. Belosludov

Institute for Materials Research, Tohoku University, Sendai, Japan

 

16:50-17:05            Oral Talk                  O-18

“Material design tools to explore experimental results”

Ken-ichi Shudo

Faculty of Engineering/Science, Yokohama National University, Yokohama, Japan

 

17:05-17:20            Oral Talk                  O-19

“MD study of clathrate-like ordering and evolution in supersaturated water solutions in the presence of additives”

Ravil K. Zhdanov,1,2 K. V. Gets,1,2 Y. Y. Bozhko,1,2 and V. R. Belosludov1,2

1Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk, Russia; 2Novosibirsk State University, Novosibirsk, Russia

 

 

Session X-B (Room B) 15:30-17:16 – Theory, Modeling –

 

Chair: Prof. Kaoru Ohno

 

15:30-15:50            Invited Talk             I-72

“Textbook of first-principles plane-wave methods: Purpose, contents, important points and new ideas in my recent publication”

Masanori Kohyama

National Institute for Advanced Industrial Science and Technology (AIST), Osaka, Japan

 

15:50-16:10            Invited Talk             I-73

“Fast and accurate finite-element based methods for DFT calculations within the projector-augmented wave formalism in the exascale era”

Phani Motamarri, Kartick Ramakrishnan and Nikhil Kodali

Department of Computational and Data Sciences, Indian Institute of Science, Bangalore, India

 

16:10-16:30            Invited Talk             I-74

“Deep learning electron correlation of molecules and solids”

Wai-Pan Ng,1 Zili Zhang,1 Qiujiang Liang,1,2 and Jun Yang1,2

1Department of Chemistry, The University of Hong Kong, Hong Kong, China; 2Hong Kong Quanutm AI Lab Limited, Hong Kong, China

 

16:30-16:50            Invited Talk             I-75

“Tantalum pentoxide: Crystal structures, electronic properties and phase diagram from first-principles”

Yong Yang1,2

1Key Lab of Photovoltaic and Energy Conservation Materials, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei, China; 2Science Island Branch of Graduate School, University of Science and Technology of China, Hefei, China

 

16:50-17:10            Invited Talk             I-76

“The Beauty and Richness of Yin-Yang Flat Bands: Quantum geometry and anomalous Landau levels”

Feng Liu

University of Utah, Salt Lake City, UT, USA

 

17:10-17:16            Oral (Short) Talk     P-10

“Exploring surface moisture stability of Cs-doped FAxMA1-xSnI3 perovskites via machine learning interatomic potentials and first-principles calculations”

Yu-Ting Tai and Hong-Kang Tian

Department of Chemical Engineering, National Cheng Kung University, Tainan City, Taiwan

 

 

17:20-17:40        Closing Ceremony (Room A) (20 minutes)

 

 

ACCMS-11 Poster Presentations

 

Presentation of Odd Numbers: 16:00-17:00

Presentation of Even Numbers: 17:00-18:00

 

Chair: Prof. Masanori Tachikawa

 

P-1

“Polyyne chains and derivatives: A pathway to superior thermoelectric performance”

Karthik HJ and Swastibrata Bhattacharyya

Department of Physics, Birla Institute of Technology and Science Pilani, Zuarinagar, Goa, India

 

P-2

“Inverted Brønsted−Evans−Polanyi relation of N2 dissociation originated from a bonding-dependent dynamic adsorption mechanism”

Zhichao Yu and Hui Pan

Institute of Applied Physics and Materials Engineering, University of Macau, Macao SAR, P. R. China

 

P-3

“Tailoring Co-Ni nanoclusters on graphene-based supports for enhanced electrocatalysis: A descriptor-based approach to cost-effective catalyst design”

Arupjyoti Pathak1 and Ranjit Thapa1,2

1Department of Physics, SRM University AP, Amaravati, Andhra Pradesh, India; 2Centre for Computational and Integrative Sciences, SRM University − AP, Amaravati, Andhra Pradesh, India

 

P-4

“Interpreting transformer attention weights in 2D information compound–protein interaction models”

Zong Rong Ye,1 Sheng-Hsuan Hung1, and Erlin Chen2, and Ming-Kang Tsai1

1Department of Chemistry, National Taiwan Normal University, Taiwan; 2Department of Computer Science and Information Engineering, National Taiwan

 

P-5

“Predicting the HOMO-LUMO gap of transition metal complexes using low-dimensional information by SLEET model”

Sheng-Hsuan Hung,1 Zong-Rong Ye,1 Berlin Chen,2 and Ming-Kang Tsai1

1Department of Chemistry and Intelligent Computing for Sustainable Development Research Center, National Taiwan Normal University, Taipei, Taiwan; 2Department of Computer Science and Information Engineering, National Taiwan Normal University, Taipei, Taiwan

 

P-6           + Oral (Short) Talk

“Penta-octa-graphene-based monolayers as high-capacity lithium-ion battery anodes: A first-principles study”

Thanasee Thanasarnsurapong, Suchanuch Sringamprom, and Adisak Boonchun

Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, Thailand

 

P-7           + Oral (Short) Talk

“Exploring surface magnetism in transition metal oxides for oxygen electrolysis”

Wala Elsayed,1 Omololu Akin-Ojo,2 and Nicola Seriani3

1ICTP-East African Institute for Fundamental Research (EAIFR), University of Rwanda, Kigali, Rwanda; 2Department of Physics, University of Ibadan, Ibadan, Nigeria; 3Condensed Matter and Statistical Physics Group, Abdus Salam International Centre for Theoretical Physics Trieste, Italy

 

P-8           + Oral (Short) Talk

“Multi-scale simulations of dual-vacancy effects on piezoelectric polarization for enhanced H2 evolution in ZnIn2S4 nanosheets”

Ming-Yuan Hung,1 Yen-Ting Kuo,2 and Hong-Kang Tian1,2

1Program on Smart and Sustainable Manufacturing, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University, Tainan, Taiwan; 2Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

 

P-9

“Competing IMA-PMA of ultra-thin Pd/Co magnetic biltilayers: Spin-orbit torque method”

Wan-Sheng Tang, Bao-Huei Huang, and Yu-Hui Tang

Department of Physics, National Central University, Taoyuan, Taiwan

 

P-10         + Oral (Short) Talk

“Exploring surface moisture stability of Cs-doped FAxMA1-xSnI3 perovskites via machine learning interatomic potentials and first-principles calculations”

Yu-Ting Tai and Hong-Kang Tian

Department of Chemical Engineering, National Cheng Kung University, Tainan City, Taiwan

 

P-11         + Oral (Short) Talk

“Modulation of phonon scattering and coherence for tuning lattice thermal conductivity of crystalline materials”

Chenxin Zhang and Qian Wang

School of Materials Science and Engineering, Peking University, Beijing, China

 

P-12

“A first-principles investigation of dual-ligand passivation for engineering surface defects in InAs colloidal quantum dots”

Minwoo Jeong,1 Jaegwan Jung,2 Yongsang Park,3 Sohee Jeong,3 and Yong-Hyun Kim1,2

1Graduate School of Semiconductor Technology, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea; 2Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea; 3Department of Energy Science, Sungkyunkwan University, Suwon, Republic of Korea

 

P-13         + Oral (Short) Talk

“First-principles study of hydrogen adsorption on metal-decorated SnS2 and SnSe2 monolayers under electric fields”

Audomsak Sripothongnack,1 Watcharin Teeranattapong,1 Supparat Charoenphon,1 Adisak Boonchun,1 Thanayut Kaewmayara,2 and Pakpoom Reunchan1

1Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand; 2Department of Physics, Faculty of Science, Khon Kaen University, Mueang Khon Kaen, Thailand

 

P-14         + Oral (Short) Talk

“Metal-doped C3N monolayer for H2O, CO2, C2H4, and C6-aldehyde adsorption: A DFT investigation”

Watcharin Teeranattapong, Audomsak Sripothongnack, and Pakpoom Reunchan

Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand

 

P-15         + Oral (Short) Talk

“Controlling NO2 adsorption on defective graphene through strain: A DFT study”

Meng Yin,1 Ying Chen,1 Hideo Miura,2 and Ken Suzuki3

1School of Engineering, Tohoku University, Sendai, Japan; 2Co-creation Institure for Advanced Materials, Shimane University, Shimane, Japan; 3Green X-tech center, Green Goals Initiative, Tohoku University, Sendai, Japan

 

P-16

“Electronic modulation of Cu-Pd catalysts for improved ethanol selectivity in CO2 electroreduction”

Tsung-Han Tsai,1,2 Hsin Huang,3 Tsu-Chin Chou,3 and Ming-Kang Tsai1,2

1Department of Chemistry, National Taiwan Normal University, Taipei, Taiwan; 2Intelligent Computing for Sustainable Development Research Center, NTNU, Taipei, Taiwan; 3Institute of Analytical and Environmental Sciences, National Tsing Hua University, Hsinchu, Taiwan

 

P-17         + Oral (Short) Talk

“Coating-induced enhancement of surface-enhanced Raman scattering: Multi-scale computational insights”

Yu-Cheng Kuo1, Ming-Yuan Hung1, Cheng-Shen Yeh2, Hong-Kang Tian1,3

1Program on Smart and Sustainable Manufacturing, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University, Tainan, Taiwan; 2Department of Chemistry, National Cheng Kung University, Tainan, Taiwan; 3Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

 

P-18         + Oral (Short) Talk

“High selectivity of penta-BeAs2 for toxic gas sensor: A theoretical investigation”

Suchanuch Sringamprom, Thanasee Thanasarnsurapong, Teeraphat Watcharatharapong, and Adisak Boonchun

Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand

 

P-19

“PAW-DFT-FE: Fast and accurate finite-element based approach for large-scale ab-initio modelling of materials using projector augmented wave method”

Kartick Ramakrishnan and Phani Motamarri

Computational and Data Sciences, Indian Institute of Science Bangalore, India

 

P-20

“Finite-element methods for noncollinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory”

Nikhil Kodali and Phani Motamarri

Department of Computational and Data Sciences, Indian Institute of Science, Bangalore, India

 

P-21         + Oral (Short) Talk

“Exploring surface stability of Li-argyrodite solid electrolytes using first-principles calculations combined with machine-learning interatomic potentials”

Jing-Yan Wu and Hong-Kang Tian

Department of Chemical Engineering, National Cheng Kung University, Tainan, Taiwan

 

P-22

“A computational methodology for kinetic energy density dependent meta-GGA functionals in finite-element based DFT calculations with accelerated self-consistent field iterations”

Srinibas Nandi and Phani Motamarri

Computational and Data Sciences, Indian Institute of Science Bangalore, India

 

P-23         + Oral (Short) Talk

“Enhancing n-type conductivity in ZnO through chlorine and fluorine doping: Hybrid functional calculations”

Supparat Charoenphon,1 Audomsak Sripothongnack,1 Isao Watanabe2 and Pakpoom Reunchan1

1Department of Physics, Faculty of Science, Kasetsart University, Bangkok, Thailand; 2Nuclear Structure Research Group, Nishina Center for Accelerator-Based Science, RIKEN, Wako, Japan

 

P-24

“Computational investigation of the regioselective γ-insertion of alkynyl carbenes into O–H bonds: Mechanistic insights and selectivity control”

Yumnam Nganthoinganbi,1,2 Himani Vaid,3 Ming-Kang Tsai1,2 and Ramani Gurubrahamam3

1Department of Chemistry, National Taiwan Normal University, Taipei, Taiwan; 2Intelligent Computing for Sustainable Development Research Center, National Taiwan Normal University, Taipei, Taiwan; 3Departmnet of Chemistry, Indian Institute of Technology Jammu, Jammu & Kashmir, India

 

P-25         + Oral (Short) Talk

“Exploring high-performance Al-O based thermoelectric materials working at high temperatues using first-principles calculations in combination with machine learning”

Rongrong Bi1, Yusuke Noda2, Toshiaki Nishii3 and Jun Onoe1

1Department of Energy Science and Engineering, Nagoya University, Nagoya, Japan; 2Department of Physics and Information Technology, Kyushu Institute of Technology, Fukuoka, Japan; 3Research & Development Dept., Electric Power Development Co., Ltd. (J-Power), Tokyo, Japan

 

P-26         + Oral (Short) Talk

“Machine-learning-assisted prediction of catalytic activity of alloy spherical nanoparticles for the hydrogen evolution reaction”

Hung Ngo Manh and Sang Uck Lee

Sungkyunkwan University, Republic of Korea

 

P-27         + Oral (Short) Talk

“Optimizing FAPbI3 perovskite solar cells via defect passivation: The role of DFT simulations”

Seong Chan Cho and Sang Uck Lee

School of Chemical Engineering, Sungkyunkwan University, Suwon, Republic of Korea

 

P-28

“Hole localization in Li-doped antiferromagnetic MnO”

Yun-feng Zhu, Kuwahara Kazuhiro, and Hannes Raebiger

Department of Physics, Yokohama National University, Yokohama, Japan

 

P-29

“MoS2 as a highly efficient sensor for 3-hydroxybutanone: A promising biomarker for early lung cancer diagnosis”

Thanaboon Sunee and Thanayut Kaewmaraya

Department of Physics, Khon Kaen University, Khon Kaen, Thailand

 

P-30

“DFT study of Ti-decorated C5N monolayer for high-performance hydrogen storage”

Pawitnus Kerdsombut1 and Thanayut Kaewmaraya1,2

1Department of physics, Khon Kaen University, Khon Kean, Thailand; 2Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), Khon Kaen University, Khon Kaen, Thailand

 

P-31

“Unveiling the potential of Ti3C2X2 (X = O, S) MXenes for 3-hydroxy-2-butanone detection: A promising sensor for lung cancer biomarkers”

Somratchanee Puarsa and Thanayut Kaewmaraya

Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen, Thailand

 

P-32         + Oral (Short) Talk

“Electronic descriptor to identify the activity of SACs for e-NRR and effect of BF3 as electrolyte ion”

Narad Barman,1 Samadhan Kapse,1 and Ranjit Thapa1,2

1Department of Physics, SRM University AP, Amaravati, Andhra Pradesh, India; 2Centre of Computational and Integrative Science, SRM University – AP, Amaravati, Andhra Pradesh, India

 

P-33

“A first-principles examination of hydrogenated graphene in the context of artificial molecules”

Terri Yoon,1,2 Seungil Baek1 and Yong-Hyun Kim1

1Department of Physics, Korea Advanced Institute of Science Technology (KAIST), Daejeon, Republic of Korea;

2Aero and Space Combat Development Wing, Air Force of Republic of Korea

 

P-34         + Oral (Short) Talk

“Electronic properties and shuttle effect inhibition in two-dimensional Mo2CT2 (T = S, O) MXenes for sodium-sulfur batteries: A density functional theory study”

Anan Udomkijmongkol and Komsilp Kotmool

School of Integrated Innovative Technology, King Mongkut’s Institute of Technology Ladkrabang, Bangkok, Thailand

 

P-35         + Oral (Short) Talk

“DFT study of CO, NH3, and NO adsorption on Ti3C2O2 MXene under biaxial strain”

Satchakorn Khammuang and Komsilp Kotmool

Atomistic Material Design and Engineering Laboratory, School of Integrated Innovative Technology (SIITec), King Mongkut’s Institute of Technology Ladkrabang, Bangkok, Thailand

 

P-36

“Defect calculation of ZnM2O4 (M = Rh, Ir) spinel corrected by FERE correction using meta-GGA-SCAN”

Akio Fujii and Hannes Raebiger

Department of Physics and Engineering, Yokohama National University, Yokohama, Japan

 

P-37

“Analysis of defect structures at the ferrite/cementite interface using density functional theory”

Keisuke Kato and Hannes Raebiger

Department of Physics and Engineering, Yokohama National University, Yokohama, Japan

 

P-38

“First principles calculation of magnetism in Fe atom adsorption on graphene nanoribbon”

Tomoya Yoshida1 and Norio Nunomura2

1Graduate School of Science and Engineering, University of Toyama, Toyama, Toyama, Japan; 2Department of Materials Design and Engineering, University of Toyama, Toyama, Toyama Japan

 

P-39

“Intrinsic n-type conductivity in InAs: First-principles study of native defects”

Jaegwan Jung, Ho-Hyun Nahm, and Yong-Hyun Kim

Department of Physics, Korean Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea

 

P-40

“First-principles study on the Kondo resonance in a two-dimensional Ni-HHTP on Au(111)”

Chanyeong Jeong,1 Seungil Baek,1 Min Hui Chang,2 Sejong Kahng,2 and Yong-Hyun Kim1

1Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea; 2Department of Physics, Korea University, Seoul, Republic of Korea

 

P-41

“First principle study: Polaron characteristic & Electron and Hole Mobilities in BiOI”

Pathipat Latthiwan1 and Thanayut Kaewmaraya2

1Departmet of Physics, Faculty of Sciemce, Khonkean University, Khonkean, Thailand; 2Institute of Nanomaterials Research and Innovation for Energy (IN-RIE), Khon Kaen University, Khon Kaen, Thailand

 

P-42

“Theoretical study of early stages of gas hydrate formation in lithium-rich groundwater”

Kirill V. Gets,1,2 R. K. Zhdanov,1,2 Y. Y. Bozhko,1,2 and V. R. Belosludov1,2

1Department of Physics, Novosibirsk State University, Novosibirsk, Russia; 2Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk, Russia

 

P-43

“Surface geometry-driven quantum confinement in III-V colloidal quantum dots”

Junho Lee,1 Jaegwan Jung,1 Meeree Kim,2 Sohee Jeong,2 and Yong-Hyun Kim1

1Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Republic of Korea; 2Department of Energy Science, Sungkyunkwan University, Suwon, Gyeonggi-do, Republic of Korea

 

P-44

“DFT calculatin of High-Entropy MXene”

Rikuto Shogan and Hannes Raebiger

Department of Physics and Engineering, Yokohama National University, Yokohama, Japan

 

P-45

“Modulation of Fischer-Tropsch product selectivity via various substrates supported rhodium nanoclusters - A DFT study”

Meng-Chi Hsieh, Yun-An Kuo1, Yung-Yi Huang, Yu-Wen Chuang, and Chun-Chih Chang

Department of Chemical and Materials Engineering,Chinese Culture University, Taipei, Taiwan

 

P-46

“First-principles study of oxygen adsorption on the Cu(111) surface”

Yuma Matsuzaki1 and Norio Nunomura2

1Graduate School of Science and Engineering, University of Toyama, Toyama, Japan; 2Department of Materials Design and Engineering University of Toyama, Toyama, Japan

 

P-47

“Influence of nanoparticles (graphene, CuO) and lithium ions on methane (CH4) and carbon dioxide (CO2) hydrate formation under various thermodynamic conditions”

Yulia Yu. Bozhko1,2, R. K. Zhdanov1,2, K. V. Gets1,2, O. S. Subbotin1,2, and V. R. Belosludov1,2

1Novosibirsk State University, Novosibirsk, Russia; 2Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk, Russia

 

P-48

“Mechanical and electronic properties of Al3Zr from first-principles calculations”

Y. Okuda1 and Norio Nunomura2

1School of Sustanable Design, University of Toyama, Toyama, Japan; 2Department of Materials Design and Engineering, University of Toyama, Toyama, Japan