Short-time Fourier transform analysis of real-time time-dependent Hartree–Fock and time-dependent density functional theory calculations with Gaussian basis functions
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, i...
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Veröffentlicht in: | The Journal of chemical physics 2010-02, Vol.132 (5), p.054104-054104-11 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | 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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.3300127 |