Accelerating Self-consistent Field Convergence with the Augmented Roothaan-Hall Energy Function

Overview

Journal J Chem Phys

Publisher American Institute of Physics

Specialties Biophysics
Chemistry

Date 2010 Feb 9

PMID 20136307

Citations 16

Authors

Xiangqian Hu

Weitao Yang

Affiliations

Soon will be listed here.

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.

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