Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 6, Pages 1610-1630Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100729t
Keywords
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Funding
- Lundbeck Foundation
- Danish Center for Scientific Computing
- Swedish Research Council [621-2010-5014]
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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.
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