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Calculations of two-photon absorption cross sections by means of density-functional theory

Sałek, Paweł ; Vahtras, Olav ; Guo, Jingdong ; Luo, Yi ; Helgaker, Trygve ; Ågren, Hans

Chemical physics letters, 2003-06, Vol.374 (5), p.446-452 [Periódico revisado por pares]

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Título:
Calculations of two-photon absorption cross sections by means of density-functional theory
Autor: Sałek, Paweł ; Vahtras, Olav ; Guo, Jingdong ; Luo, Yi ; Helgaker, Trygve ; Ågren, Hans
Assuntos: Atomic and molecular physics ; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) ; Coupled cluster theory ; Density-functional theory ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; exchange ; integration ; molecules ; Physics ; state ; Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models) ; systems
É parte de: Chemical physics letters, 2003-06, Vol.374 (5), p.446-452
Descrição: We present density-functional theory and calculations for two-photon absorption spectra of molecules. The two-photon absorption cross sections are defined in terms of the single residues of the quadratic response function, which was recently derived for density-functional theory using the time-dependent variation principle and the quasi-energy ansatz. The cross-section dependence on different functionals, including the general gradient approximation and hybrid theory, is examined for a set of small molecules. The results of hybrid density-functional theory compare favorably with those from singles-and-doubles coupled-cluster response calculations.
Editor: Amsterdam: Elsevier B.V
Idioma: Inglês

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