Higher Order Response in by Perturbed Projection
arXiv:cond-mat/0412568 · doi:10.1063/1.1944724
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.
Submitted to the Journal of Chemical Physics