Research Project
Grant-in-Aid for Challenging Exploratory Research
The current DFT suffers from two major problems. The first one is referred to as the static correlation error and the other is known as the self-interaction error. The former error increases drastically in the dissociation limit of a chemical bond and the latter manifests itself in a system with excess electrons. To solve these problems we introduced a concept of the energy electron density by projecting the electron density on the energy coordinate defined as the electrostatic potential formed by the nuclei in the system. Then, a novel exchange functional was developed on the basis of the energy electron density. To examine the efficiency of the method we applied this functional to the calculation of the potential energy curves for diatomic molecules. It turns out that the PEC for these molecules can be adequately computed with the comparable accuracy as the current exchange functional based on GGA approximations.
All 2015 2014 2013
All Journal Article (4 results) (of which Peer Reviewed: 3 results) Presentation (18 results) (of which Invited: 7 results) Book (1 results)
Journal of Chemical Theory and Computation
Volume: 11 Pages: 1181-1194
J. Phys. Chem. C
Volume: 118(2) Issue: 2 Pages: 977-988
10.1021/jp4078882
J. Chem. Phys.
Volume: 140 Issue: 13 Pages: 134111-134111
10.1063/1.4870037
分子シミュレーション討論会会誌「アンサンブル」
Volume: 16 Pages: 51-54
130005087686
