Basic Information

Talk (plenary, invited)

A plenary (invited) talk will be 45 (30) minutes long, including 5 minutes of scientific discussion.

(Contributed Abstracts)

Posters should be no larger than A0 format in a portrait orientation. Larger posters will not fit on the provided poster boards.

Download the Program


Please note that the schedule is subject to change due to the availability of speakers.
8:30 - 18:00

(Registration @ Fusion Hall, KI Building, KAIST)

8:50 - 9:00
Prof. Yong-Hoon Cho (Associate Vice President of Academic Affairs, KAIST, Korea)

Opening Remark

(Session 1): Physics of Low-Dimensional Materials

Chair: Prof. Kee Joo Chang (KAIST, Korea)

9:00 - 9:45
Prof. Steven G. Louie (UC Berkeley, USA)

Topological and Interaction Effects in Atomically Thin 1D & 2D Materials

09:45 - 10:15
Prof. Mei-Yin Chou (Academia Sinica, Taiwan)

Topics of Two-Dimensional Materials and Their Heterostructures

10:15 - 10:45
Coffee Break

(Session 2): Novel 2D Materials

Chair: Prof. Suhuai Wei (Beijing Computational Science Research Center, China)

10:45 - 11:15
Prof. Su Ying Quek (National University of Singapore, Singapore)

Electronic and Optical Properties of 2D-material-based Heterostructures

11:15 - 11:45
Prof. Priya Mahadevan (S. N. Bose National Centre for Basic Sciences, India)

Engineering spin-valley physics in bilayers of MoSe2

11:45 - 12:15
Prof. Jiatao Sun (Chinese Academy of Sciences, China)

First-principles investigations of nonequilibrium states of periodically driven black phosphorous

12:15 - 14:00

(Session 3): State-of-the-Art Computation

Chair: Prof. Jisoon Ihm (POSTECH, Korea)

14:00 - 14:45
Prof. Nicola Marzari (EPFL, Switzerland)

2D, or not 2D?

14:45 - 15:30
Prof. Volker Blum (Duke Univ., USA)

All-electron electronic structure theory for new materials for light harvesting and light emission

(Session 4): Recent Progress in Electronic Structure Calculations

15:30 - 16:30

Photo session/Poster presentation

(Session 5):Energy Materials

Chair: Prof. Isao Tanaka (Kyoto Univ., Japan)

16:30 - 17:00
Dr. Donghun Kim (KIST, Korea)

Novel Materials for Ferroelectric Photovoltaics

17:00 - 17:30
Prof. Yoshitada Morikawa (Osaka University, Japan)

First-principles theoretical study of catalytic reactions at surfaces and interfaces

17:30 - 18:00
Prof. Siriporn Jungsuttiwong (Ubon Ratchathani Univ., Thailand)

DFT Mechanistic Study of Carbon-Doped Boron Nitride Nanosheet as Highly Efficient Metal-Free Catalyst for NO Reduction

8:30 - 18:00

(Registration @ Fusion Hall, KI Building, KAIST)

(Session 6):Phonon Effect

Chair: Prof. Jaejun Yu (Seoul National Univ., Korea)

9:00 - 9:45
Prof. Xavier Gonze (Uni. Cath. Louvain, Belgium)

Vibrational effects in electronic structure: Temperature dependence, zero-point motion, spectral functions

09:45 - 10:15
Prof. Atsushi Togo (Kyoto university, Japan)

High-throughput first-principles phonon calculation and phonon database

10:15 - 10:45
Coffee Break

(Session 7): Electron Correlation

Chair: Prof. Tamio Oguchi (Osaka Univ., Japan)

10:45 - 11:15
Prof. Yu-ichiro Matsushita (Tokyo Institute of Technology, Japan)

Quasiparticle spectra based on wave function theory: Application of coupled-cluster theory and self-energy functional theory

11:15 - 11:45
Prof. Myung Joon Han (KAIST, Korea)

Toward the Better First-principles Description of Correlated Materials: Old Functionals and New Concepts

11:45 - 12:15
Dr. Choong H. Kim (IBS, SNU, Korea)

Spin-orbital-entangled Jeff=1/2 state in 3d transition metal oxide CuAl2O4

12:15 - 14:00
Lunch / IOC Meeting

(Session 8): Defects in Semiconductors

Chair: Prof. Chul Hong Park (Pusan National Univ., Korea)

14:00 - 14:45
Prof. Suhuai Wei (Beijing Computational Science Research Center, China)

First principle investigation of defect properties in energy materials

14:45 - 15:15
Hosung Seo (Ajou Univ., Korea)

First-principles theory of defect-based qubits in heterogeneous semiconductors

(Session 9): Recent Progress in Electronic Structure Calculations

15:15 - 16:15

Poster presentation (continued)

(Session 10): Novel Electronic States

Chair: Prof. Atsushi Oshiyama (Nagoya Univ., Japan)

16:15 - 16:45
Prof. Dong-Bo Zhang (Beijing Computational Science Research Center, China)

Strain-Induced Half-Metallic States in Graphene: Application of Generalized Bloch Theorem

16:45 - 17:15
Prof. Fumiyuki Ishii (Kanazawa University, Japan)

First-principles study of Berry-phase-mediated thermoelectric effects

17:15 - 17:45
Prof. Li Huang (Southern University of Science and Technology, China)

Origin of high thermoelectric performance in n- and p-type SnSe crystals

18:00 - 21:00

(Session 11): Machine Learning & TDDFT

Chair: Prof. Young-Woo Son (KIAS, Korea)

9:00 - 9:30
Prof. Satoshi Watanabe (The University of Tokyo, Japan)

Atom dynamics in solids studied by machine-learning techniques

09:30 - 10:00
Prof. Yasumitsu Suzuki (Tokyo University of Science, Japan)

TDDFT study of electron scattering processes

10:00 - 10:30
Noejung Park (UNIST, Korea)

Band topologies and spin-phonon dynamics of spin-orbit coupled insulators: a study with the real-time TDDFT

10:30 - 10:45
Coffee Break

(Session 12): Topological Materials

Chair: Prof. Guang-Yu Guo (National Taiwan Univ., Taiwan)

10:45 - 11:15
Prof. Tay-Rong Chang (National Cheng Kung University, Taiwan)

Topological crystalline insulator: from symmetry indicators to material discovery

11:15 - 11:45
Prof. Xian-Gang Wan (Nanjing Univ., China)

Towards ideal topological materials: Comprehensive database searches using efficient symmetry indicators

11:45 - 12:15
Prof. Hsin Lin (Academia Sinica, Taiwan)

Topological Materials

Closing Session

12:15 - 12:20
Prof. Kee Joo Chang (KAIST, Korea)

Closing Remark

12:30 - 18:00

Baekje UNESCO Heritage Tour

Poster session
Title Name Affiliation Abstract
Density functional study of phonon-induced photocarrier capture in defective MoSe2 Mr. SOUNGMIN BAE BAE KAIST
TBD Mr. Xiangyan Bo Nanjing University
The Influence of Electron Correlation on the Electronic Structure of Transition Metal Phthalocyanines Dr. Iulia Emilia Brumboiu KAIST, KTH
TBD Mr. Sanggyun Byeon Sungkyunkwan University
Computational study of strain effect on the electronic properties of Cu-doped CdSe nanoplatelets Mr. Seongjae Byeon KAIST
Energetics and optical properties of carbon impurities in rutile TiO2 Ms. SUPPARAT CHAROENPHON Kasetsart University
Defect induced exciton states in transition metal dichalcogenide WSe2 monolayer from first principles Dr. Yifeng Chen National University of Singapore
Phonon-calculation validity of neural-network-potential Mr. Young-Jae Choi POSTECH
Emergence of Out-plane Ferroelectricity in Atomically Thin A0.5B0.5X2 (A=W, Mo; B=Re, Tc; X=S, Se, Te) Monolayer Ms. Ji-Hae Choi POSTECH
Excited electron dynamics in the 2H/1T heterophase of monolayer MoS2 and its phase engineering: real-time time dependent density functional theory study Mr. MIN CHOI Ulsan National Institute of Science and Technology
Structural relaxation, electronic structure, and electron-phonon coupling in magic-angle twisted bilayer graphene Mr. Young Woo Choi Department of Physics, Yonsei University
TBD Prof. Feng-Chuan Chuang National Sun Yat-sen University
The structural and electronic properties of Mo6S3I6 nanowires by theoretical compositional arrangement Mrs. You Kyoung Chung SungKyunKwan University
First-principles Calculations of Stacking Stability of C2N Bilayer Nanosheet Mr. Klichchupong Dabsamut Kasetsart University
Standard model of the Rare-Earths analyzed from the Hubbard I approximation Prof. Igor Di Marco APCTP
DFT+DMFT study of phase transitions with a large volume collapse in MnSe under pressure Mr. Alexey Dyachenko Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620108 Yekaterinburg, Russia
First-Principles Study on Electron Transport Properties of Halogenated Graphene Dr. Yoshiyuki Egami Hokkaido University
Predicting topological insulators in hydrogenated transition metal dichalcogenide monolayers: A first-principles study Mr. Liang Ying Feng Department of Physics, National Sun-yat Sen University, Kaohsiung, Taiwan
Structure exploration for AB2 type monolayers by high-throughput DFT calculations Dr. Masahiro Fukuda Project researcher of Institute for Solid State Physics, University of Tokyo
Intermediate-phase Method for Computing the Natural Band Offset between Two Materials with Dissimilar Structures Ms. Hui-Jun Gu Fudan University
Theoretical study on positronium formation at metal surfaces based on two-component density functonal theory Dr. Satoshi Hagiwara National Institutes for Quantum and Radiological Science and Technology, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan.
A hybrid approach combining artificial neural network potentials with first-principles calculations Dr. Woohyun Han KAIST
Phase Diagram of Ga(As,Sb) and (In,Ga)As by Cluster Expansion and DFT Calculations Mr. GyuSeung Han KIST
Water droplet affects charge distribution of carbon nanotube Mr. Koki Harada Tokyo University Of Science
Swarm-Intelligence Guided Computational Design of Novel Silicon Allotropes Dr. Xin He Jilin University
A first-principle study on the magnetism of Fe/Bi/MgO multilayers Mr. Keiya Hiraoka ISIR-SANKEN, Osaka University, Japan
Tunable Thermoelectric Effects of Bilayer Graphene by Vertical Electric Field Mr. Hikaru Horii Tokyo University of Science
Development Methodology in First and Second Principles :Unique Nonstandard Model in Maximin Dr. hsihchia, hsieh hsieh providence univ
Noncollinear Spin Torque Effect in Magnetic Heterojunctions: Combined First-Principles Calculation and TB-NEGF Method Mr. Bao-Huei Huang Department of Physics, National Central University
Polarization dependent optical response and layer-controlled band gap of group IV monochalcogenides Mr. Jun Inagaki TamKang University
Electronic transport simulation in nitrogen-doped carbon nanotubes focusing on disappearance of Anderson localization due to phonon scattering Mr. Keisuke Ishizeki Department of Electrical Engineering, Tokyo University of Science
Microscopic understanding of magnetic interactions in bilayer CrI3 Mr. Seung Woo Jang KAIST
Type-I and Type-II nodal lines in a magnetic hexagonal InC sheet Mr. sunam Jeon Sungkyunkwan university
DFT+DMFT study of Pressure dependent Insulator-to-Metal transition in molecular Jeff = 3/2 Mott insulator, GaTa4Se8 Mr. Min Yong Jeong Department of Physics, KAIST
Topological Phase Transition in NaZn(BixSb1−x) Mr. Jaemo Jeong SungKyunKwan University
Weyl and Triple Nodal Points in half-metallic ferrimagnets Ms. Hyo Sun Jin Korea Univ.
Dominant in-plane cleavage direction of CrPS4 monolayer Dr. Minwoong Joe SKKU
A Simple Method to Calculate the Exfoliation Energies of Layered Materials Dr. Jong Hyun Jung Seoul National University
First-Principles Study of Alkali Metal Intercalated MoS2 Prof. Sirichok Jungthawan Suranaree University of Technology
Quantum Anomalous Hall Effect with Higher Chern Numbers in Electron-Doped CrSiTe3: A First-Principles Prediction Mr. Sungmo Kang Seoul National University
Path Integral Molecular Dynamics Simulations for Muoniated Thioformaldehyde Radicals Ms. Narissa Kanlayakan Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand.
Benchmark of density functional theory for superconductors in elemental materials Dr. Mitsuaki Kawamura The Institute for Solid State Physics
Semimetallicity and Negative Differential Resistance from Hybrid Halide Perovskite Nanowires Dr. Muhammad Ejaz Khan KAIST
Non-Covalent Interactions in Density Functional Calculations Mr. Yeil Kim Yonsei Univ.
Odd-even phonon transport effects in strained carbon atomic chains bridging graphene nanoribbon electrodes Dr. Hu Sung Kim KAIST
Abnormalities in Density Functional Calculations on Ions and Radicals and its solution: Density-Corrected Density Functional Theory Dr. Min-Cheol Kim KIST
First-principles-based calculation of branching ratio for 5d, 4d, and 3d transition metal systems Mr. Do Hoon Kim KAIST
Comparing two mapping formalisms for mixed quantum-classical simulations of complex systems Mr. Hyun Woo Kim KRICT
Atomistic origins of low-resistance metal contacts to phase-engineered MoS2 Mr. Tae Hyung KIM KAIST, EE
Z 2 monopole nodal lines in ABC graphdiyne Dr. Dongwook Kim Sungkyunkwan University
Ab Initio Calculations of Electrical Structures of Water Adsorbed on Graphene Mr. Yusei Kioka Department of Electrical Engineering, Tokyo University of Science, Tokyo, 125-8585
First-Principles Electronic Transport Properties of Ge/amorphous Al2O3/Au Structures Dr. Eunjung Ko KIST
DFT-based engineering of Dirac surface states in topological insulator multilayers Mr. Takao Kosaka ISIR-SANKEN, Osaka University, Japan
Can exact KS potential reproduce HOMO-LUMO gap?: analytically solvable two-electron system
One-particle Green's functions from coupled-cluster singles and doubles (CCSD) and self-energy functional theory (SFT)
Dr. Taichi Kosugi University of Tokyo |
Electronic transport through Ni/ZrO2 interface: First-principles calculation Dr. Lin Kuan Bo Academia Sinica, RCAS
Topological Stability of Two-Dimensional Penta-Structures: a case of PdSe2 Mr. Artem Kuklin Kyungpook National University
TBD Dr. Vipin Kumar Sardar Vallabhbhai National Institute of Technology, Surat (India)
Carrier doping effect on all-Heusler giant-magnetoresistance junctions with semimetallic Fe2VAl studied by first-principles calculations Mr. Fumiaki Kuroda Institute of Scientific and Industrial Research, Osaka University
First-principles Study of Band Gap Tunability in Hydrogenated Graphene Dr. Viet-Duc Le KAIST
Chemical degradation of OLED host materials: the role of excited carriers in non-local interaction Mr. Seunghyun Lee KBSI, UNIST
Revisiting Anomalous Hall Conductivity in BCC Iron via First-Principles Tight-Binding Calculations using Pseudo Atomic Orbitals Dr. Chi-Cheng Lee Institute for Solid State Physics, The University of Tokyo
Topological Phases in One-dimensional Graphene Nanoribbons Dr. Yea-Lee Lee Korea Research Institute of Chemical Technology
Revisit to the molecular Jeff ground state of lacunar spinel compounds: A charge-density functional plus U study Mr. Hyunggeun Lee KAIST
New One-Dimensional Material Nb2Se9: Theoretical Prediction of Indirect to Direct Band Gap Transition Due to Dimensional Reduction Dr. Weon-gyu Lee SKKU
Versatile physical properties in new two-dimensional van der Waals materials composed of group IV-V elements Mr. Seungjun Lee Department of Physics and Research Institute for Basic Sciences, Kyung Hee University
First-principles investigation on Al doping in SrTiO3 Mr. Kyeongpung Lee Seoul National University
TBD Prof. JAICHAN LEE Sungkyunkwan University
TBD Mr. Juho Lee KAIST
First-principles Calculations of Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications Dr. Tianshu Li Jilin University
Voltage Dependence of Ni-Li Electrode on its Composition and Structure: A Density Functional Theory Study Dr. Wei Liu Department of Materials Engineering, The University of Tokyo
Prediction of Quantum Anomalous Hall Effect in MBi and MSb (M:Ti, Zr, and Hf) Honeycombs Ms. Gennevieve Macam National Sun Yat-sen University
Two-dimensional topological insulators upon substitutional doping of monolayer VB-VIA transitional metal dichalcogenides Mr. ANICETO, III MAGHIRANG NATIONAL SUN YAT-SEN UNIVERSITY
Topological Dirac Insulator in a Nonsymmorphic Circuit Lattice Mr. Hong-guk Min Sungkyunkwan University (skku)
First-principles study of anomalous Nernst effect in Fe3Al and related compounds Mr. Susumu Minami Kanazawa University
Guiding Principles for Enhancing Piezoelectricity in Wurtzite Materials: First-Principles Calculations Dr. Hiroyoshi Momida Osaka University
Magnetic states and intervalence charge transfer of Ti and Fe defects in α-Al2O3: The origin of the blue in sapphire Dr. Sutassana Na Phattalung School of science, Walailak University
Magnetic Dipole-dipole Energy Evaluation on 1D, 2D, and 3D Periodicities using Density Functional Approach Dr. Masao Obata Institute of Science and Engineering, Kanazawa University
Three-dimensional Dirac semimetal in a nonsymmorphic wallpaper multi-layer Mr. Yun-Tak Oh Department of physics, Sungkyunkwan University
Efficient O(N) divide-conquer method with localized natural orbitals Prof. Taisuke Ozaki Univ. of Tokyo
Simulated Scanning Tunneling Microscope Images of Intrinsic Defects in MoTe2 Ms. Eun-Won Park Sookmyung Women's University
First Principle Study of Non-thermal Phase Transition Mechanism with Uniaxial Stress Applied Phase Transition Material : GeTe Mr. Hanjin Park Department of Physics and Research Institute for Basic Sciences, Kyung Hee University
Estimation of the Effective On-Site Coulomb Interaction Parameter U by Mapping Atomic Self-Interaction Correction onto GGA+U for Molecules Dr. Jae-Hyeon Parq Seoul National University
Computational predictions of stable phase for antiperovskite Na3OCl via rotation of ONa6 octahedra Ms. Lien Pham Thi Thanh Tan Department of Physics, University of Ulsan, Republic of Korea
Theoretical insight into methane oxidation to methanol on single Fe-embeded nitrogen-doped graphene Ms. Thantip Roongcharoen Chiang Mai University
Edge Effect of Graphene Adsorbed on the ZnO Surface : A First Principles Study Dr. Junga Ryou KAIST
Model mapped RPA: first-principles method to determine a Hubbard model Hamiltonian Dr. Hirofumi Sakakibara Tottori University
Electronic and Photophysical Properties of Derivatives of 2-Phenylbenzothiazole and 2-(2´-Hydroxyphenyl) benzothiazole: Effect of Intramolecular Hydrogen Bonding Ms. RUSRINA SALAEH Department of Chemistry, Faculty of Science, Chiang Mai University
Ferroelectricity and Piezoelectricity in stable monolayers MoC, WC, WS, and WSe Mr. Abdus Samad Department of Physics, University of Ulsan, Ulsan, South Korea
First-principles study of Electric-field induced Z2 topological phase transition in strained one-bilayer Bi(111) Mr. Hikaru Sawahata Kanazawa University
First Principles Investigations on a New 1111-type Fe-based Superconductor: ThFeAsN Dr. Smritijit sen Department of Physics and Center for Theoretical Physics, National Taiwan University
First-Principles Study of Ir Desorption from Its Low-index Surfaces Mr. Insung Seo Dept. Mater. Sci. Eng., Tokyo Institute of Technology, Japan
The effect of strain on the phonon thermal transport properties of the two-dimensional 2H-MoTe2 Mr. Aamir Shafique Department of Physics, University of Ulsan, Ulsan, South Korea
OpenMX interface for the Atomic Simulation Environment Mr. JaeHwan Shim Seoul National University
Construction of Neural Network Potential to Study Li-Ion Distribution near Au(111)/Li3PO4 Interface Dr. Koji Shimizu The University of Tokyo
Oxygen adsorption and oxygen dissociation on TiB2 monolayer. Dr. MAHBUBUL ALAM SHOAIB DEPARTMENT OF PHYSICS, UNIVERSITY OF ULSAN
Open source code development for DFT + DMFT calculation: correlated subspace projection and analytic continuation Dr. Jae-Hoon Sim Department of physics, KAIST
Searching for Antiferromagnetic Topological Phases Mr. Youngjoon Song Korea University
Correcting DFT problems for the spin-state of transition metal complexes Mr. Suhwan Song Yonsei Univ.
Structural and electronic properties of α-Te tubular nanostructures: a first-principles study Dr. Wan-Sheng Su National Taiwan Science Education Center
Heteroatom effect on electronic and photophysical properties of 3-hydroxyquinolin-4(H)-one and its analogues enhancing in the excited-state intramolecular proton transfer processes: A TD-DFT study on substitution effect Ms. Chattarika Sukpattanacharoen Department of Chemistry, Faculty of Science, Chiang Mai University,
First-Principles Study of Phonon Anharmonicity in CsPbBr3 Dr. Terumasa Tadano National Institute for Materials Science (NIMS)
Variance of GNR FET Characteristics Caused by Anderson localization phenomena Dr. Kengo Takashima Electrical Engineering
TBD Mr. Feng Tang Nanjing University
Surface effects in the (001) BaTiO3 ferroelectric slab from first-principles calculations and phase field simulation Mr. Viet Dung Tran University of Ulsan
Secondary Electron Emission from Multi-layer Graphene by TDDFT Simulations Mr. Yoshihiro Ueda Tokyo University of Science
Defective SnS monolayer as a candidate for long-range ferromagnetism Mr. Hamid Ullah University of Ulsan
Thickness Dependent Electronic Properties of Pt Dichalcogenides – PtX2 (X = S, Se, and Te) Mr. Rovi Angelo Beloya Villaos Department of Physics, National Sun-yat Sen University, Kaohsiung, Taiwan
TBD Mr. Di Wang Nanjing University
Local work functions of clean tungsten surfaces under electric fields based on ab initio calculations Mr. YUE WANG HANYANG UNIVERSITY
Prediction of Large-Gap Topological Insulator in functionalized Ordered Double Transition Metal MXene Ms. Mei-Ling Xu Department of Physics National Sun Yat-sen University
First principles study on electronic properties of magnetite for spin polarized electron emission Mr. LIANGLIANG XU Hanyang University
First principle Study on Surface States of Rocksalt SnSe Mr. Kunihiro Yananose Seoul National University
Electrochemical potential profiles of molecule junctions using constrained-search density functional study Mr. Hyeonwoo Yeo KAIST
Vibrational effects on the surface energy of III-V compound semiconductors using ab-initio thermodynamics Mr. In Won Yeu Seoul National University
Analytic continuation via “domain-knowledge free” machine learning Dr. Hongkee Yoon KAIST
First-Principles Density Functional Study in the Magnetically and Electrically polarized Pt/CoO/ZnO Mr. Daiki Yoshikawa Kanazawa University
Performance information of first-principles codes in K computer Dr. Kanako Yoshizawa Research Organization for Information Science and Technology
First principles study on electronic properties of graphene nanostructures for high current density cathode Ms. NAN ZHAO Hanyang University