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- W2091052020 abstract "A spectral method is applied to many-electron wave functions. Time developments of the electronic wave functions are calculated based on the time-dependent variational principle (TDVP). Cluster expansions of electronic wave functions are adopted as trial functions of the TDVP. By Fourier transformations, energies and wave functions of the electronic stationary states are obtained from autocorrelation functions and time-dependent wave functions, respectively. As an illustration, electronic states of the H3 molecule are calculated. The extracted stationary states have shown correct spin- and space-symmetries. The energy eigenvalues are also in good agreement with those by the full-CI method and the soundness of the time development by the TDVP is assured numerically for many-electron wave functions." @default.
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- W2091052020 date "2000-02-01" @default.
- W2091052020 modified "2023-09-26" @default.
- W2091052020 title "Case study on H 3 for dynamic calculation of electronic energy levels based on the time-dependent variational principle" @default.
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- W2091052020 doi "https://doi.org/10.1016/s0166-1280(99)00255-9" @default.
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