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Density-functional theory of linear and nonlinear time-dependent molecular properties
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2002 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 117, no 21, 9630-9645 p.Article in journal (Refereed) Published
Abstract [en]

We present density-functional theory for linear and nonlinear response functions using an explicit exponential parametrization of the density operator. The response functions are derived using two alternative variation principles, namely, the Ehrenfest principle and the quasienergy principle, giving different but numerically equivalent formulas. We present, for the first time, calculations of dynamical hyperpolarizabilities for hybrid functionals including exchange-correlation functionals at the general gradient-approximation level and fractional exact Hartree-Fock exchange. Sample calculations are presented of the first hyperpolarizability of the para-nitroaniline molecule and of a porphyrin derived push-pull molecule, showing good agreement with available experimental data.

Place, publisher, year, edition, pages
2002. Vol. 117, no 21, 9630-9645 p.
Keyword [en]
electronic excited-states, para-nitroaniline, response theory, excitation-energies, hartree-fock, configuration-interaction, basis-sets, dynamic polarizabilities, optical-response, cavity field
Identifiers
URN: urn:nbn:se:kth:diva-22043ISI: 000179205700017OAI: oai:DiVA.org:kth-22043DiVA: diva2:340741
Note

QC 20100525

Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Vahtras, OlavÅgren, Hans

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