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The NCPS95 Home Page [Beta New Test version]

Kobayashi Kazuaki
(Research Center for Creating New Materials)
National Institute for Research in Inorganic Materials

Introduction of electronic structure calculations for NIRIM researchersClick here(in Japanese ONLY, alpha version)

Information of NCPS95 (Sorry!, Now supporting for Japanese users only)Click here(in Japanese ONLY)

Attention to use NCPS95! Click here

Readme file for NCPS95. Click here

Calculated samples by using NCPS95. Click here (Update 10/23, 1996)

Test for Non Periodic Table of electronic band structures by using NCPS95. (Minor Update 10/23, 1996)

NPT-NCPS95

Purpose of Research

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 [originated from R. Car and M. Parrinello, Phys .Rev. Lett., 55, 2741(1985)]. At present, the author is now constructing a database for norm-conserving pseudopotentials (NCPS95[1][2](postscript,539k,195kbytes), 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 of new and valuable materials in a strategy of the first-principles calculation. Already, pseudopotentials for 48 kinds of atoms (exception for F) are prepared(10/7 1996). However, NCPS95 is still test version. If you will take an interest in this database, please contact me by e-mail(see below).

Activity of computational material science at NIRIM

Using a vector-parallel type supercomputer system (FACOM VPP500) at ISSP (Link to ISSP)

The author attempts to construct a parallel code for the first-principles molecular dynamics method at VPP500. Already, parallelized programs as for k-points and bands' loops have been coded. As for k-points parallel, a performance of 8 PE parallel is 5 or 6 times as fast as that of 1 PE(1CPU). More detailed information (author's and other member's works, performance of parallel codes, etc) is described at an activity report for VPP500(ISSP)[3](postscript,129kbytes) at ISSP(1996).

Application of the first-principles molecular dynamics(FPMD)

  1. Study for alkali(Li,Na and K) adsorbed Si(001) surface systems.
  2. Study for SiO2(stishovite, CaCl2 and alpha-PbO2 structures) with a structural phase transition induced by pressure. (Implemented a stress calculation[originated from O. H. Nielsen and R. M. Martin, Phys .Rev. B32, 3792(1985)] in our code.)
  3. Study for hydrogen adsorbed C(001) surfaces.
  4. Study for BCN systems.
  5. Construct the pseudopotential database(NCPS95).
  6. Construct new pseudopotentials for Au,Ir,Po,Pt,Ta,W. (New, 10/7 1996)
  7. New plan for constructing a new pseudopotential database(NCPS97).Click here (Incorrect version for Eu pseudopotential, gif file)

Hot topics of author's study

Recently, the author attempts to investigate electronic band structures in a variety of pressure conditions[from 3 to 200 GPa] for Ga(fcc). In this calculation, a shallow 3d core state is treated as a valence in order to obtain a transition pressure of hybridization of 3d and 4s states for Ga. It is found that the transition pressure is about 100GPa[2](Japanese version). On the other hand, it should be noted that the actual 3d core state for Ga is more deep than this calculated result on the basis of the local density approximation(LDA) in the density functional theory[E. Wigner, Phys. Rev. 46, 1002(1934), W. Kohn and L. J. Sham, Phys Rev. 140, A1133(1965), P. Hohenberg and W. Kohn, Phys. Rev. 136, B864(1964)]. Therefore, this transition pressure may be underestimated on the comparison with the actual transition pressure. This suggests that it is necessary to consider beyond LDA calculation(GGA,SIC,GW-approximation,etc.).

Cold topics 2

(Update 6/28,1996) Legendre(l=3) (gif,large,35kbytes,Scanner sample)

Very Cold (Ice) topics 3 (about Seminar 7/11)

OHP samples (gif, many files)

Return to NIRIM home page

Link to NRIM home page

E-mail address for any questions and coments: K. Kobayashi(kobayak@nirim.go.jp)

Welcome to coment and suggest me about grammatical errors in this text.
(I have no confidence of my English.)

[The author wishes to thank valuable coments and suggestions.]
My figure (gif,large file,518kbytes)

Counter since 7/8 1996.