期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3304922
关键词
-
资金
- National Institutes of Health
- National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0911119] Funding Source: National Science Foundation
Based on Pulay's direct inversion iterative subspace (DIIS) approach, we present a method to accelerate self-consistent field (SCF) convergence. In this method, the quadratic augmented Roothaan-Hall (ARH) energy function, proposed recently by Host and co-workers [J. Chem. Phys. 129, 124106 (2008)], is used as the object of minimization for obtaining the linear coefficients of Fock matrices within DIIS. This differs from the traditional DIIS of Pulay, which uses an object function derived from the commutator of the density and Fock matrices. Our results show that the present algorithm, abbreviated ADIIS, is more robust and efficient than the energy-DIIS (EDIIS) approach. In particular, several examples demonstrate that the combination of ADIIS and DIIS (ADIIS+DIIS) is highly reliable and efficient in accelerating SCF convergence. (c) 2010 American Institute of Physics. [doi:10.1063/1.3304922]
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据