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

The Journal of Chemical Physics
Xiangqian Hu, Weitao Yang

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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Citations

May 13, 2014·Journal of Chemical Theory and Computation·Taye B DemissiePawel M Kozlowski
Jul 5, 2011·The Journal of Chemical Physics·Yan Alexander WangGuanhua Chen
May 24, 2013·The Journal of Chemical Physics·B Gavin, E Polizzi
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Software Mentioned

EDIIS
DIIS
ADIIS

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