Creation and Effective Use of Clean Chemical Energy – An Approach by Theoretical Chemistry

Research Project , Research Report 2006

Koichi Yamashita Dept. of Chem. Sys. Engineering, Univ. of Tokyo
Kimihiko Hirao Dept. of Applied Chemistry, Univ. of Tokyo
Kazuo Takatsuka Graduate School of Arts and Sciences, Univ. of Tokyo

Abstract

In order to propose creation and effective use of clean chemical energies, we have performed the following projects: (1) Theoretical design of quantum functional materials for effective use of solar energy: Theoretical estimate of decohence time for the transition between two-electron and one-electron excited states of PbSe quantum dots. (2) Development of UTChem program package for theoretical design of quantum functional materials: 1.The Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals, 2. A dual-level approach to density functional theory, 3. An efficient scheme of time-dependent density functional theory. (3) Development of theoretical models for electron transfer and chemical reactions:1. A proposal for the general theory of validity of the Born-Oppenheimer approximation, 2. Mechanism of proton and electron transfers, 3. Development of a theory for electron-nuclear dynamics and its application to the ststems under intense photon fields.

Keywords:

Solar energy, PbSe quantum dots, electronic structure theory, UTChem, Born-Oppenheimer approximation, electron-nuclear dynamics