Non-Orthogonal Density Matrix Perturbation Theory
Computational Physics
2009-11-11 v1 Chemical Physics
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.
Cite
@article{arxiv.physics/0501038,
title = {Non-Orthogonal Density Matrix Perturbation Theory},
author = {Anders M. N. Niklasson and Valery Weber and Matt Challacombe},
journal= {arXiv preprint arXiv:physics/0501038},
year = {2009}
}
Comments
8 pages, 2 figures