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
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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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 5101
- DOI 10.1063/1.1944724
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299941
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