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- W1978298420 abstract "Recursive density-matrix perturbation theory [A.M.N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of materials response properties [V. Weber, A.M.N. Niklasson, and M. Challacombe, Phys. Rev. Lett. 92, 193002 (2004)]. In this article, we generalize the density-matrix perturbation theory to include properties computed with a perturbation-dependent nonorthogonal basis. Such properties include analytic derivatives of the energy with respect to nuclear displacement, as well as magnetic response computed with a field-dependent basis. The theory is developed in the context of linear scaling purification methods, which are briefly reviewed." @default.
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- W1978298420 date "2005-07-22" @default.
- W1978298420 modified "2023-10-16" @default.
- W1978298420 title "Nonorthogonal density-matrix perturbation theory" @default.
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- W1978298420 doi "https://doi.org/10.1063/1.1944725" @default.
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