| 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 | |
| TBD | Ms. EUNMI KIM | UNIST | |
| 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) | |
| Electron-Phonon Coupling, Superconductivity and nontrivial Band Topology in NbN Polytypes | Dr. RAMESHBABU KUNCHALA | DEPARTMENT OF PHYSICS, NATIONAL TAIWAN UNIVERSITY, NATIONAL CENTER FOR THEORETICAL SCIENCES, TAIPEI, TAIWAN | |
| 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 | |
