OpenMX/QMAS workshop 2010
Program
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)
Tutorial:
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| 13:30-14:40 |
|
| S. Ishibashi |
|
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Tutorial on how to use QMAS (4F)
|
|
| 13:30-14:40 |
|
| T. Ozaki |
|
|
Tutorial on how to use OpenMX (3F)
|
|
| |
|
| |
|
| |
|
| 14:40-14:55 |
|
| |
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| Break |
OpenMX:
|
| 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 |
|
| |
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| 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)
OpenMX:
|
| 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 |
|
| |
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| Break |
QMAS:
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| 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 |
QMAS:
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| 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 |
OpenMX:
|
| 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
|
The 3rd day (10th March)
QMAS:
|
| 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 |
OpenMX:
|
| 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
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