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

Publication ,  Journal Article
Hu, X; Yang, W
Published in: The Journal of chemical physics
February 2010

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.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2010

Volume

132

Issue

5

Start / End Page

054109

Related Subject Headings

  • Quantum Theory
  • Protein Conformation
  • Image Interpretation, Computer-Assisted
  • Equipment Design
  • Computer Simulation
  • Chemical Physics
  • Biophysics
  • Acceleration
  • 51 Physical sciences
  • 40 Engineering
 

Citation

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Hu, X., & Yang, W. (2010). Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. The Journal of Chemical Physics, 132(5), 054109. https://doi.org/10.1063/1.3304922
Hu, Xiangqian, and Weitao Yang. “Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.The Journal of Chemical Physics 132, no. 5 (February 2010): 054109. https://doi.org/10.1063/1.3304922.
Hu X, Yang W. Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. The Journal of chemical physics. 2010 Feb;132(5):054109.
Hu, Xiangqian, and Weitao Yang. “Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.The Journal of Chemical Physics, vol. 132, no. 5, Feb. 2010, p. 054109. Epmc, doi:10.1063/1.3304922.
Hu X, Yang W. Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function. The Journal of chemical physics. 2010 Feb;132(5):054109.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2010

Volume

132

Issue

5

Start / End Page

054109

Related Subject Headings

  • Quantum Theory
  • Protein Conformation
  • Image Interpretation, Computer-Assisted
  • Equipment Design
  • Computer Simulation
  • Chemical Physics
  • Biophysics
  • Acceleration
  • 51 Physical sciences
  • 40 Engineering