Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations

被引：17

作者：

Ettenhuber, Patrick ^{[1
]}

Jorgensen, Poul ^{[1
]}

机构：

[1] Aarhus Univ, Dept Chem, qLEAP Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2015年 / 11卷 / 04期

基金：

欧洲研究理事会;

关键词：

CONVERGENCE;

D O I：

10.1021/ct501114q

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 direct inversion of the iterative subspace (DIIS) convergence acceleration algorithm is used in most electronic structure programs to solve the nonlinear coupled cluster amplitude equations. When the DIIS algorithm is used, the storage of previous trial vectors may become a bottleneck and the discarding of trial vectors may lead to a degradation of the convergence or even divergence. We discuss an alternative way of storing information from trial vectors where only the last three trial vectors are needed to maintain the convergence of the full set of previous trial vectors, and which requires only minor modifications of an existing DIIS code.

引用

页码：1518 / 1524

页数：7

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