“Novel Methodology of Electronic Structure Calculations by Combining Several Different Aspects”
Project Leader : Takeo Fujiwara (Professor, The University of Tokyo)

This project was finished in March 31, 2010.

Application to nano-scale 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 nano-scale 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 one-electron band theory and many-electron theory.