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Author Akama, Tomoko ♦ Nakai, Hiromi
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ MATHEMATICAL METHODS AND COMPUTING ♦ DENSITY FUNCTIONAL METHOD ♦ EXPERIMENTAL DATA ♦ FOURIER TRANSFORMATION ♦ HARTREE-FOCK METHOD ♦ TIME DEPENDENCE
Abstract We propose a novel analysis of real-time (RT) time-dependent Hartree–Fock and time-dependent density functional theory (TDHF/TDDFT) calculations using a short-time Fourier transform (STFT) technique. RT-TDHF/TDDFT calculations of model dimers were carried out and analyzed using the STFT technique, in addition to the usual Fourier transform (FT). STFT analysis revealed that the induced polarization propagated between the molecules through the intermolecular interaction; that is, it directly showed the electron dynamics of the excited system. The dependence of the propagation period on the intermolecular distance of the dimer was investigated. We also proved the possibility of describing, not just the valence, but also the core excitations by FT analysis of the RT-TDHF/TDDFT calculations of a formaldehyde monomer with Gaussian basis functions compared with conventional TDHF/TDDFT results.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2010-02-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 132
Issue Number 5


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