Non-Orthogonal Density Matrix Perturbation Theory

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.

8 pages, 2 figures

References in corpus (9)

• Linear-scaling ab-initio calculations for large and complex systems
• Total energy global optimizations using non orthogonal localized orbitals
• Generalization of the density-matrix method to a non-orthogonal basis
• Expansion algorithm for the density matrix
• Density Matrix Perturbation Theory
• Decay of Correlations in Fermi Systems at Non-zero Temperature
• Implicit Purification for Temperature-Dependent Density Matrices
• Efficient Recursion Method for Inverting Overlap Matrix
• Higher Order Response in $\mathcal{O}(N)$ by Perturbed Projection

Cited by in corpus (6)

• O(N) methods in electronic structure calculations
• Higher Order Response in $\mathcal{O}(N)$ by Perturbed Projection
• A Sparse SCF algorithm and its parallel implementation: Application to DFTB
• Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics
• Notes on density matrix perturbation theory
• The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity