Higher Order Response in ${\cal O}(N)$ by Perturbed Projection
Abstract
Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [Weber, Niklasson and Challacombe, Phys. Rev.\ Lett. {\bf 92}, 193002 (2004)] is extended to the computation of higher order static response properties. Although generally applicable, perturbed projection is developed here in the context of the self-consistent first and second electric hyperpolarizabilities of three dimensional water clusters at the Hartree-Fock level of theory. Non-orthogonal, density matrix analogues of Wigner's rule are given up to fourth order. Linear scaling and locality of the higher order response densities under perturbation by a global electric field are demonstrated.
Keywords
Cite
@article{arxiv.cond-mat/0412568,
title = {Higher Order Response in ${\cal O}(N)$ by Perturbed Projection},
author = {Valéry Weber and Anders M. N. Niklasson and Matt Challacombe},
journal= {arXiv preprint arXiv:cond-mat/0412568},
year = {2009}
}
Comments
Submitted to the Journal of Chemical Physics