OpenMX/QMAS workshop 2008


The 1st and 2nd days will be devoted to disucuss methodological aspects of the codes and its applications, respectively. A hand-on course for applicants will be held in the morning of the 3rd day. Applicants who let us know in the registration will be able to stay in seminar rooms on the 8F of the material science buliding IV in JAIST till the 25th April for further discussions.

The time table of bus connecting JAIST and hotels is now available at here.

The program of the poster session is available at here.

For discussion seven minutes will be allocated in each talk.

The 1st day (21th April)
at the Ishikawa High-Tech exchange center:
Methodologies, technical details, codes, and proposals for further development.

8:30- Registration

9:10-9:20 T. Ozaki Opening
Chair: J. Yu
9:20-10:15 T. Ozaki Overview of OpenMX: Implementation and practical aspects     PDF
10:15-10:30 Break
Chair: H. Kino
10:30-11:10 J. Yu An implementation of the LDA+U method in the OPENMX code and its related issues
11:10-11:40 T. Ozaki Constrained non-collinear density functional theory implemented in OpenMX     PDF
11:40-13:00 Lunch
Chair: H. Weng
13:00-13:40 H. Kino Conductance and current in the non-equilibrium Green's function formalism and its implementation in OpenMX
13:40-14:10 T. Ozaki Linear scaling Krylov subspace method implemented in OpenMX     PDF
14:10-14:25 Break

Chair: K. Terakura
14:25-15:10 M. Kohyama Essence of the projector augmented wave scheme and formulation of energy and stress densities in QMAS
15:10-15:55 S. Ishibashi Electric polarization via 1D Wannier functions in solids under static electric field
15:55-16:10 Break
Chair: M. Kohyama
16:10-16:40 T. Tamura Calculation of DOS and dielectric function, and geometry optimization
16:40-17:10 S. Tanaka Treatment of space group by TSPACE

The 2nd day (22th April)
at the Ishikawa High-Tech exchange center:
Its applications, for not only scientific highlight, but also exchange of know-how

Chair: T. Ozaki
9:10-9:40 H. Weng Tailoring magnetic properties in transition metal-benzene sandwich clusters: Ways to design molecular magnets
9:40-10:10 M. J. Han LDA+U study of transition-metal oxides and rare-earth compounds
10:10-10:40 F. Ishii Magnetically driven electric polarization in transition metal oxides from first principles
10:40-10:55 Break

Chair: S. Ishibashi
10:55-11:30 M. Kohyama Ab initio analysis of local energy and stress densities in metallic grain boundaries using QMAS
11:30-12:00 S. Tanaka First-principles calculations of Schottky barrier heights
12:00-13:20 Lunch

Poster session: The program is available at here.
13:20-14:50 Poster session
14:50-15:00 Break

Chair: M. J. Han
15:00-15:30 K. Nishio Electronic and optical properties of polyicosahedral Si nanostructures
15:30-16:00 D. H. Chi Electronic structures of Pt clusters on single wall carbon nanotubes
16:00-16:15 Break

Chair: S. Tanaka
16:15-16:50 G. Y. Guo Ab initio finite electric field calculations of dielectric, mechanical and piezoelectric responses of BN nanotubes using QMAS
16:50-17:20 S. Ishibashi Ab initio electronic-structure calculations for LaAlO3/SrTiO3 stacking structures

17:20-17:30 K. Terakura Closing

18:20-20:30 Banquet (Kanazawa Kokusai Hotel)

The 3rd day (23th April)
at the 8 floor of the material science building IV:

There are two sessions in the Wednesday morning. One of them is the hand-on course on OpenMX and QMAS codes for applicants. The other consists of a series of informal seminars including first-principle calculations of strongly correlated systems. The participants may attend one of them.

The hand-on course for applicants (Room: M4-85)

The participants in the hand-on course are expected to bring your own laptop computer with a linux or cygwin environment. Since we will not provide machines available in JAIST, we would expect that you are able to access a machine in your laboratory via the network.

9:10-9:50 T. Ozaki The usage of OpenMX     PDF
9:50-10:30 S. Ishibashi The usage of QMAS
10:30-10:40 Break
10:40-12:20 Individual consultation

Informal seminars on advanced first-principle calulations (Room: M4-83)

Chair: H. Weng
9:10-9:35 G. Y. Guo Electronic and magnetic properties of some multiferroic oxides from ab initio O(N) PP-LCAO calculations using OPENMX
9:35-10:00 X. Wan Calculated magnetic exchange interaction in Mott-Hubbard systems using LDA+DMFT method
10:00-10:25 J. Yu Novel insulating ground state from the competition of on-site Coulomb and spin-orbit interactions
10:25-10:40 Break
Chair: K. Terakura
10:40-11:05 R. Maezono Electronic structure calculations using Quantum Monte Carlo method
11:05-11:30 I. Solovyev Realistic modeling of strongly correlated systems: first successful applications and open questions
11:30-11:55 M. J. Han The electronic structure and magnetic interactions in PuAm alloy

The afternoon of 23th, 24th, and 25th April
Informations for applicants who will stay in more two and half days

Applicants who let us know in the registration will be able to stay in seminar rooms on the 8F, at which the Terakura-Ozaki lab. is located, of the material science buliding IV in JAIST till the 25th April for further discussions. The internet connection, coffee, and other equipment will be available on this floor.

If you wish to access cluster machines managed by the Terakura-Ozaki lab., please contact us.