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Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: An orthogonal formulation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 6, 064105- p.Article in journal (Refereed) Published
Abstract [en]

Linear scaling density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is extended to basis-set-dependent quantum response calculations for a nonorthogonal basis set representation. The generalization is achieved by a perturbation-dependent congruence transform, derived from the factorization of the inverse overlap matrix, which transforms the generalized eigenvalue problem to an orthogonal, standard form. With this orthogonalization transform the basis-set-dependent perturbation in the overlap matrix is included in the orthogonalized Hamiltonian, which is expanded in orders of the perturbation. In this way density matrix perturbation theory developed for an orthogonal representation can be applied also to basis-set-dependent response calculations. The method offers an alternative to the previous solution of the basis-set-dependent response problem, based on a nonorthogonal generalization of the density matrix perturbation theory, where the calculations are performed within a purely nonorthogonal setting [A. M. N. Niklasson , J. Chem. Phys. 123, 44107 (2005)].

Place, publisher, year, edition, pages
2007. Vol. 127, no 6, 064105- p.
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-37105DOI: 10.1063/1.2755775ISI: 000248760300005ScopusID: 2-s2.0-34547899228OAI: diva2:432126
Available from: 2011-08-01 Created: 2011-08-01 Last updated: 2011-08-01Bibliographically approved

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