Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems

被引：5

作者：

Zhang, Yu Adam ^{[1
]}

Wang, Yan Alexander ^{[1
]}

机构：

[1] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 14期

基金：

加拿大自然科学与工程研究理事会;

关键词：

density functional theory; HF calculations; iterative methods; perturbation theory; SCF calculations; total energy; EXTREMAL PROPERTIES; AB-INITIO; ELECTRON; CRC;

D O I：

10.1063/1.3104662

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：

The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.

引用

页数：8

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