(In "Establishment of Next Generation Integration Simulation Technology")
gNovel Methodology of Electronic Structure Calculations by Combining Several Different Aspectsh
Project Leader : Takeo Fujiwara (Professor, The University of Tokyo)
This project was finished in March 31, 2010.
Application
to nanoscale systems of millions atoms and to systems of strongly
correlated electrons is essential to the future methodology of the fist
principle electronic structure calculations and molecular dynamics
simulations. We will establish the foundation and the methodology for
electronic structure calculations in the following two aspects;
(1)
establishing the quantum mechanical molecular dynamics simulation
method and the technology of process simulator for nanoscale systems
of semiconductors and metals with from ten thousands to ten millions
atoms.
(2) developing the novel method of the first principle
electronic structure calculations with combination of oneelectron band
theory and manyelectron theory.
