9:10- | Registration |
9:40-9:45 | T. Ozaki | Opening |
Chair: H. Weng | ||||||||
9:45-10:45 | T. Ozaki | Overview of OpenMX (PDF) | ||||||
10:45-11:00 | Break | |||||||
Chair: M. Kohyama | ||||||||
11:00-12:00 | S. Ishibashi | Overview of QMAS | ||||||
12:00-13:10 | Lunch | |||||||
Chair: T. Miyake | ||||||||
13:10-13:50 | M. Kohyama | Essence of Projector Augmented Wave Method | ||||||
13:50-14:30 | T. Kosugi | Implementation and applications of electronic-structure calculation based on density functional theory in two-component spinor form | ||||||
14:30-14:45 | Break |
Chair: T. Ozaki | ||||||||
14:45-15:25 | J. Yu | J=1/2 physics of materials with strong spin-orbit-coupling: topological insulators and quantum magnets | ||||||
15:25-16:00 | H. Weng | Topological semimetals: Weyl, Dirac and Node-line Semimetals predicted using OpenMX | ||||||
16:00-16:15 | Break | |||||||
16:15-16:45 | M.J. Han | First-principles study of large spin-orbit coupling transition-metal compounds: electronic structure and new possibilities | ||||||
16:45-17:15 | F. Ishii | First-principles study of topological phase transitions and spin textures by OpenMX |
Chair: J. Yu | ||||||||
9:00-9:30 | T. Ozaki | Interatomic potentials of magnetic materials based on machine learning | ||||||
9:30-9:55 | T.V.T. Duy | Massive parallelization of OpenMX | ||||||
9:55-10:30 | T. Ohwaki | Applications of OpenMX to electrochemical-system simulations | ||||||
10:30-10:45 | Break |
Chair: M.J. Han | ||||||||
10:45-11:20 | C-.C. Lee | Different approach to the study of quasiparticle lifetime: Unfolding band structure of silicene on zirconium diboride | ||||||
11:20-12:00 | K. Nishio | Low-strain Si/O superlattices with tunable electronic properties | ||||||
12:00-13:10 | Lunch |
Chair: T. Ozaki | ||||||||
13:10-13:45 | H. Sawada | First-principles study of interface between iron and precipitate | ||||||
13:45-14:20 | M. Kohyama | Local Energy and Local Stress by QMAS: Applications to Materials Interfaces | ||||||
14:20-14:35 | Break |
Chair: S. Ishibashi | ||||||||
14:35-15:15 | K. Terakura | Mechanism of covalency induced polarization | ||||||
15:15-15:50 | M. Ohfuchi | Transport properties of graphene devices |
16:00-17:30 | Poster session | |||||||
17:40-19:20 | Banquet |
Chair: H. Sawada | ||||||||
9:00-9:40 | T. Miyake | Electron theory of permanent magnet | ||||||
9:40-10:10 | Y. Gohda | Microstructure of Fe-based magnetic materials | ||||||
10:10-10:40 | S. Ishibashi | Simulation of spectra by QMAS (positron annihilation, Compton scattering, X-ray absorption) | ||||||
10:40-10:55 | Break |
10:55-12:00 | Free discussion for future collaboration and development |
12:00-12:05 | S. Ishibashi | Closing |