Journal article

Higher-order response in [script O](N) by perturbed projection

  • Weber, Valéry Department of Chemistry, University of Fribourg, Switzerland
  • Niklasson, Anders M. N. Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico
  • Challacombe, Matt Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico
    03.08.2005
Published in:
  • The Journal of Chemical Physics. - 2005, vol. 123, no. 4, p. 044106
English Perturbed projection for linear scaling solution of the coupled-perturbed self-consistent-field equations [V. Weber, A.M.N. Niklasson, and M. Challacombe, Phys. Rev. Lett. 92, 193002 (2004)] is extended to the computation of higher-order static response properties. Although generally applicable, perturbed projection is further developed here in the context of the self-consistent first and second electric hyperpolarizabilities at the Hartree–Fock level of theory. Nonorthogonal, density-matrix analogs of Wigner's 2n+1 rule valid for linear one-electron perturbations 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 for three-dimensional water clusters.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299941
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