Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.

Loading...
Thumbnail Image

Date

2010-02-07

Journal Title

Journal ISSN

Volume Title

Repository Usage Stats

535
views
888
downloads

Citation Stats

Abstract

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 Høst 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.

Department

Description

Provenance

Citation

Published Version (Please cite this version)

10.1063/1.3304922

Publication Info

Hu, Xiangqian, and Weitao Yang (2010). Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. J Chem Phys, 132(5). p. 054109. 10.1063/1.3304922 Retrieved from https://hdl.handle.net/10161/3375.

This is constructed from limited available data and may be imprecise. To cite this article, please review & use the official citation provided by the journal.


Unless otherwise indicated, scholarly articles published by Duke faculty members are made available here with a CC-BY-NC (Creative Commons Attribution Non-Commercial) license, as enabled by the Duke Open Access Policy. If you wish to use the materials in ways not already permitted under CC-BY-NC, please consult the copyright owner. Other materials are made available here through the author’s grant of a non-exclusive license to make their work openly accessible.