OpenMX/QMAS workshop 2010


A hand-on course for applicants will be held in the 1st day. The afternoon of the 1st day, and the 2nd and 3rd days will be devoted to discuss methodological aspects of the codes and its applications. Most of sessions will be held on the 4th floor of the building.

The program of the poster session is available at here.

For discussion seven minutes will be allocated in each talk.

The 1st day (8th March)

9:10- Registration

9:40-9:50 T. Ozaki Opening
Chair: S. Ishibashi
9:50-10:50 M. Kohyama Essence of the projector augmented-wave (PAW) method
10:50-11:00 Break
Chair: H. Weng
11:00-12:00 T. Ozaki Localized basis method in OpenMX
12:00-13:30 Lunch
13:30-14:40 S. Ishibashi Tutorial on how to use QMAS (4F)
13:30-14:40 T. Ozaki Tutorial on how to use OpenMX (3F)
14:40-14:55 Break

Chair: T. Ozaki
14:55-15:30 H. Weng Construction of maximally localized Wannier functions in OpenMX and its applications
15:30-16:10 J. Yu Novel spin-orbit coupled electronic states in Ir oxides
16:10-16:20 Break
16:20-16:55 M. J. Han Jahn-Teller physics and orbital control in oxide heterostructures
16:55-17:30 F. Ishii Energy-dependent analysis of exchange interaction and orbital order

The 2nd day (9th March)

Chair: T. Ohwaki
9:10-9:45 T. Ozaki Approximate O(N) method and numerically exact O(N2~) method in OpenMX
9:45-10:20 M. Toyoda Hybrid functionals in OpenMX
10:20-10:35 Break

Chair: M. Kohyama
10:35-11:10 T. Tamura Electron energy loss spectroscopy (EELS) and Nudged elastic band (NEB)
11:10-11:50 S. Ishibashi Application of electronic structure calculations under static electric field
11:50-13:20 Lunch

Chair: S. Tanaka
13:20-13:55 M. Kohyama Energy and stress densities in the PAW scheme and application to metallic systems
13:55-14:25 T. Kosugi Construction of maximally localized Wannier functions in QMAS and its applications
14:25-14:40 Break

Chair: J. Yu
14:40-15:20 T. Ozaki Electronic transport calculations using non-equilibrium Green's function (NEGF) method in OpenMX
15:20-15:50 K. Nishio Electronic transport properties of Si-fullerene-linked nanowires
15:50-16:10 M. Ohfuti Transport properties of ZnO devices

16:20-17:40 Poster session (5F)

17:45-19:30 Banquet (5F)

The 3rd day (10th March)

Chair: M. Kohyama
9:10-9:40 T. Tamura First-principles study of the rectifying properties of Pt/TiO2 interface
9:40-10:10 S. Tanaka Mechanism of environment-dependent structural change of Au nanoparticles on CeO2 surface
10:10-10:20 Break

Chair: H. Weng
10:20-10:50 T. Ohwaki First-principles molecular dynamics simulations for electrode-electrolyte interfaces in Li-ion secondary battery systems
10:50-11:20 H. C. Dam Pt nanoclusters on carbon nanotube supports
11:20-11:50 S. F. Huang First principles study of nitrogen-doped graphite as catalytic materials for fuel cell

11:50-12:00 S. Ishibashi Closing