1996 Fiscal Year Final Research Report Summary
Electronic Structure Calculation of Condensed Matters by the First Principle
| Project/Area Number |
07640507
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
物性一般(含基礎論)
|
|---|
| Research Institution | University of Tokyo |
|---|
Principal Investigator |
FUJIWARA Takeo Department of Applied Physics, University of Tokyo, 工学系研究科, 教授 (90011113)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
HOSHI Takeo Department of Applied Physics, University of Tokyo, 工学部・工学系研究科, 教務職員 (80272384)
YAMAMOTO Susumu Department of Applied Physics, University of Tokyo, 工学系研究科, 助手 (30262041)
|
|---|
| Project Period (FY) |
1995 – 1996
|
| Keywords | Extension of Density Functional Theory / Self-Interaction Correction / First Principle Molecular Dynamics / Quantum Monte Carlo Simulation |
|---|
| Research Abstract |
First principle electronic structure calculations is of great importance to investigate new condensed matters with exotic properties not known before. Research of our group aims to develop new powerful methods of the first principle electronic structure calculations and their applications to several materials.
Concrete research theme of our project is as follows :
(i)Developement of multiple-LMTO methods and the GW approximation with applications to transition metals.
(ii)LDA+U method and applications to Transition Metal Oxides, e.g.Mn and Ni perovskite compounds and discussed their magnetic structures.
(iii)Quantum Monte Carlo calculations in realistic condensed systems, e.g.dimer stabilization of water molecules and hydrogen bonds.
(iv)Developement of Order-N method in first principle molecular dynamics.
(v)Efficient simulation methods in first principle molecular dynamics for condensed systems, including complex liquids at elevated temperatures and with other extremum conditions. Applications may be forwarded to NaSn which shows and exotic transport property in the high temperature solid phase.
(vi)Anormalous electronic transport in quasicrystals.
For the electronic structure calculations in new materials, it is very essential to develope several methods and use them simultaniously, because any calculating method is not always useful for all interesting systems, due to its required computer memory size, cpu time.
|
