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- W4226157049 abstract "We develop a time-dependent second-order Green's function theory (GF2) for calculating neutral excited states in molecules. The equation of motion for the lesser Green's function (GF) is derived within the adiabatic approximation to the Kadanoff-Baym (KB) equation, using the second-order Born approximation for the self-energy. In the linear response regime, we recast the time-dependent KB equation into a Bethe-Salpeter-like equation (GF2-BSE), with a kernel approximated by the second-order Coulomb self-energy. We then apply our GF2-BSE to a set of molecules and atoms and find that GF2-BSE is superior to configuration interaction with singles (CIS) and/or time-dependent Hartree-Fock (TDHF), particularly for charge-transfer excitations, and is comparable to CIS with perturbative doubles (CIS(D)) in most cases." @default.
- W4226157049 created "2022-05-05" @default.
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- W4226157049 date "2022-08-30" @default.
- W4226157049 modified "2023-09-25" @default.
- W4226157049 title "Time-Dependent Second-Order Green’s Function Theory for Neutral Excitations" @default.
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- W4226157049 doi "https://doi.org/10.1021/acs.jctc.2c00057" @default.
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