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On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations
Aarhus University.
Aarhus University.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
2011 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 7, no 6, 1610-1630 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2011. Vol. 7, no 6, 1610-1630 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-69891DOI: 10.1021/ct100729tISI: 000291500400005OAI: diva2:433305
Available from: 2011-08-09 Created: 2011-08-08 Last updated: 2011-08-09

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