On the Efficiency of Algorithms for Solving Hartree鈥揊ock and Kohn鈥揝ham Response Equations
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- 作者：Joanna Kauczor ; Poul J酶rgensen ; Patrick Norman
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2011
- 出版时间：June 14, 2011
- 年：2011
- 卷：7
- 期：6
- 页码：1610-1630
- 全文大小：1137K
- 年卷期：v.7,no.6(June 14, 2011)
- ISSN：1549-9626
文摘
The response equations as occurring in the Hartree鈥揊ock, multiconfigurational self-consistent field, and Kohn鈥揝ham 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鈥搇owest 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.