Program

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

OpenMX:

		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

QMAS:

		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

OpenMX:

		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

QMAS:

		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

OpenMX:

		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

QMAS:

		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.