Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited: Assessment and Improvement of Self-Consistent Field Convergence

被引：28

作者：

Akama, Tomoko ^{[1
]}

Kobayashi, Masato ^{[1
,2
]}

Nakai, Hiromi ^{[1
]}

机构：

[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Tokyo 1698555, Japan

[2] Natl Inst Nat Sci, Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 12期

关键词：

low-scaling electronic structure calculation; divide-and-conquer method; self-consistent field convergence; electronic temperature; varying fractional occupation number; MOLECULAR-ORBITAL CALCULATIONS; DENSITY-FUNCTIONAL THEORY; FAST MULTIPOLE METHOD; REPULSION INTEGRALS; RAPID EVALUATION; ALGORITHM; IMPLEMENTATION; COMPUTATION; EFFICIENT; SYSTEMS;

D O I：

10.1002/qua.22229

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 investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals thegood performance of the present method. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2706-2713, 2009

引用

页码：2706 / 2713

页数：8