Non-Orthogonal Density Matrix Perturbation Theory

Details Non-Orthogonal Density Matrix Perturbation Theory Non-Orthogonal Density Matrix Perturbation Theory

2005-01-07

arxiv.org/abs/physics/0501038v1

Physics

Computational Physics

8 pages, 2 figures

Scientific paper

10.1063/1.1944725

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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