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Poul Jørgensen

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

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  • Joanna Kauczor, Danmark
  • Poul Jørgensen
  • Patrick Norman, Department of Physics, Chemistry, and Biology, Linkøping University, Sverige
  • Institut for Kemi

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.

OriginalsprogEngelsk
TidsskriftJournal of Chemical Theory and Computation
Vol/bind7
Nummer6
Sider (fra-til)1610-1630
Antal sider21
ISSN1549-9618
DOI
StatusUdgivet - 29 apr. 2011

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