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On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations

On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations

Authors :
Joanna Kauczor
Patrick Norman
Poul Jørgensen
Source :
Kauczor, J, Jørgensen, P & Norman, P 2011, ' On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations ', Journal of Chemical Theory and Computation, vol. 7, no. 6, pp. 1610-1630 . https://doi.org/10.1021/ct100729t
Publication Year :
2015

Abstract

The response equations as occurring in the Hartree–Fock, multiconfigurational self-consistent field, and Kohn–Sham density functional theory have identical matrix structures. The algorithms that are used for solving these equations are discussed, and new algorithms are proposed where trial vectors are split into symmetric and antisymmetric components. Numerical examples are given to compare the performance of the algorithms. The calculations show that the standard response equation for frequencies smaller than the highest occupied molecular orbital–lowest unoccupied molecular orbital gap is best solved using the preconditioned conjugate gradient or conjugate residual algorithms where trial vectors are split into symmetric and antisymmetric components. For larger frequencies in the standard response equation as well as in the damped response equation in general, the preconditioned iterative subspace approach with symmetrized trial vectors should be used. For the response eigenvalue equation, the Davidson algorithm with either paired or symmetrized trial vectors constitutes equally good options.

Details

ISSN :
15499618
Volume :
7
Issue :
6
Database :
OpenAIRE
Journal :
Journal of chemical theory and computation
Accession number :
edsair.doi.dedup.....d6d273d1ee2f5645c13f9cdfd54ec775
Full Text :
https://doi.org/10.1021/ct100729t