Development of an exchange functional on the basis of the electron density defined on the energy coordinate

2014 Fiscal Year Final Research Report

• Project/Area Number: 25620004
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Tohoku University
• Principal Investigator: TAKAHASHI Hideaki 東北大学, 理学(系)研究科(研究院), 准教授 (10291436)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 電子密度汎関数 / 静的相関 / 自己相互作用 / 交換汎関数

Outline of Final Research Achievements

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.

Free Research Field

量子化学、分子シミュレーション