English

Higher Order Response in ${\cal O}(N)$ by Perturbed Projection

Materials Science 2009-11-10 v1 Other Condensed Matter

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 2n+12n+1 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