Purpose of Research and This Home Page [Top]

Electronic Structure Calculation

Electronic structures for a variety of systems with a structural optimization by using forces acting on internal ions in a unit cell and stresses acting on unit cell surfaces are performed in a technique of the first-principles molecular dynamics (FPMD)[originated from R. Car and M. Parrinello, Phys .Rev. Lett., 55, 2741(1985)].

To Construct the Norm-Conserving Pseudopotential Database 1995(97)(2K)

At the first step, the author has constructed a database for norm-conserving pseudopotentials (NCPS95), to prepare 49 kinds of atoms from H to I except for rare gas atoms) in order to search and create new materials (future problem). The final purpose is to design new and valuable materials in a strategy of the first-principles calculation.
At present, pseudopotentials for over 60 kinds(png, 7KB) of atoms (NCPS97) are almost completely prepared(2/9 1998, Still, there are slight problems as for a few pseudopotentials.).
Recently, some pseudopotentials for 5d transition metals (Au,Ir,Pt,Ta,W) and Po (10/31, 1996) are prepared and the author are now constructing and testing new pseudopotentials for Os,Pb,Re,Hf.Hg,Tl and Cs (1/23, 1997), Bi(3/18, 1997).
As for transition metals(9/4, 1998), new pseudopotentials considered PCC(partial core correction) are prepared without ghost bands. However, NCPS95(97,2K) is still a beta version.
It is available for CD-R of NCPS95(97)(Impossible to download NCPS95(97) data). CD-R of NCPS98 was not constructed(Please expect "NCPS-2K"). If you will take an interest in this database(CD-R distribution), please contact me by e-mail(address:kobayashi.kazuaki@nims.go.jp).

To Inform and Distribute the resources for the electronic structure calculations

The DATABASE of NCPS95(97) has already distributed to many researchers(mainly japanese) by CD-R media.
NCPS2K will be constructed by the end of the financial period of year 2000 in Japan.
The FORTRAN code for the First-Principles Molecular Dynamics(FPMD) is partially opened "Kakuron", "Makepro" and "Extend"(all documents written in Japanses).
Calculated results for electronic band structures in the Non-Periodic Table by using the NCPS95 are shown at NPT-NCPS95(New version, 9/5, 1999).
The BAND Map in Japan is available, which is a list of reseachers for the electronic structure calculation(band calculation).

The basic strategy of this site is to construct an information base (portal [site]) for the region of electronic structure calculations in Japan.

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