The 3rd OpenMX/QMAS workshop 2015


For discussion seven minutes will be allocated in each talk.
The program of the poster session is available at here.

The 1st day (11th May)

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

Strong Correlation, Spin-Orbit Coupling, Topological Phases
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

The 2nd day (12th May)

Methodological Development
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

Surfaces, Superlattices
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

Structural Materials
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

Electronic Polarization, Electronic Transport
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

Poster and Banquet

16:00-17:30 Poster session
17:40-19:20 Banquet

The 3rd day (13th May)

Permant Magnets, Spectral Simulation
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

Free Discussion:
10:55-12:00 Free discussion for future collaboration and development

12:00-12:05 S. Ishibashi Closing