dorsal/arxiv
View SchemaNon-Orthogonal Density Matrix Perturbation Theory
| Authors | Anders M. N. Niklasson, Valery Weber, Matt Challacombe |
|---|---|
| Categories | |
| ArXiv ID | physics/0501038 |
| URL | https://arxiv.org/abs/physics/0501038 |
| DOI | 10.1063/1.1944725 |
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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"abstract": "Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)]\nprovides an efficient framework for the linear scaling computation of response\nproperties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we\ngeneralize density matrix perturbation theory to include properties computed\nwith a perturbation dependent non-orthogonal basis. Such properties include\nanalytic derivatives of the energy with respect to nuclear displacement, as\nwell as magnetic response computed with a field dependent basis. The\nnon-orthogonal density matrix perturbation theory is developed in the context\nof recursive purification methods, which are briefly reviewed.",
"arxiv_id": "physics/0501038",
"authors": [
"Anders M. N. Niklasson",
"Valery Weber",
"Matt Challacombe"
],
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"physics.comp-ph",
"physics.chem-ph"
],
"doi": "10.1063/1.1944725",
"title": "Non-Orthogonal Density Matrix Perturbation Theory",
"url": "https://arxiv.org/abs/physics/0501038"
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