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Non-Orthogonal Density Matrix Perturbation Theory

Anders M. N. Niklasson·Valery Weber·Matt Challacombe
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Abstract

Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize density matrix perturbation theory to include properties computed with a perturbation dependent non-orthogonal 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 non-orthogonal density matrix perturbation theory is developed in the context of recursive purification methods, which are briefly reviewed.

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Anders M. N. Niklasson, Valery Weber, Matt Challacombe. 2005-01-07. Non-Orthogonal Density Matrix Perturbation Theory. https://doi.org/10.1063/1.1944725

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