非正交密度矩阵扰动理论
Non-Orthogonal Density Matrix Perturbation Theory
摘要：
密度矩阵微扰理论[Phys. Rev. Lett. Vol.92，193001（2004）]提供了用于响应性质的线性缩放计算的有效框架[Phys.Rev.Lett.1999]。第92卷，193002（2004）]。在这篇文章中，我们推广了密度矩阵微扰理论，包括与微扰相关的非正交基计算的性质。这些属性包括解析导数的能量相对于核位移，以及磁响应计算与场相关的基础。非正交密度矩阵微扰理论的递归净化方法的背景下，这是简要回顾。
英文摘要：
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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