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• W2000873660 abstract "Linear scaling density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is extended to basis-set-dependent quantum response calculations for a nonorthogonal basis set representation. The generalization is achieved by a perturbation-dependent congruence transform, derived from the factorization of the inverse overlap matrix, which transforms the generalized eigenvalue problem to an orthogonal, standard form. With this orthogonalization transform the basis-set-dependent perturbation in the overlap matrix is included in the orthogonalized Hamiltonian, which is expanded in orders of the perturbation. In this way density matrix perturbation theory developed for an orthogonal representation can be applied also to basis-set-dependent response calculations. The method offers an alternative to the previous solution of the basis-set-dependent response problem, based on a nonorthogonal generalization of the density matrix perturbation theory, where the calculations are performed within a purely nonorthogonal setting [A. M. N. Niklasson et al., J. Chem. Phys. 123, 44107 (2005)]." @default.
• W2000873660 created "2016-06-24" @default.
• W2000873660 creator A5037624425 @default.
• W2000873660 creator A5081056746 @default.
• W2000873660 date "2007-08-13" @default.
• W2000873660 modified "2023-10-16" @default.
• W2000873660 title "Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: An orthogonal formulation" @default.
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• W2000873660 doi "https://doi.org/10.1063/1.2755775" @default.
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