A new correlation functional based on a transcorrelated Hamiltonian

被引：23

作者：

Imamura, Y ^{[1
]}

Scuseria, GE ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 06期

关键词：

D O I：

10.1063/1.1535442

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose a new correlation functional based on a transcorrelated Hamiltonian that uses an exponential correlation factor. In our approach, electron-electron correlation effects are not calculated directly but are incorporated into an effective kinetic contribution. Our new functional reproduces accurate correlation energies for H-Ar atoms reasonably well. In order to investigate the behavior of this functional, we have also studied the correlation holes of He and Hooke atoms in detail. (C) 2003 American Institute of Physics.

引用

页码：2464 / 2469

页数：6

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