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

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Hu, X; Yang, W

Published Date

  • February 7, 2010

Published In

Volume / Issue

  • 132 / 5

Start / End Page

  • 054109 -

PubMed ID

  • 20136307

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

Digital Object Identifier (DOI)

  • 10.1063/1.3304922

Language

  • eng

Conference Location

  • United States