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- W2201366249 abstract "We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H2, N2, CO2, H2CO, and C2H4). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies." @default.
- W2201366249 created "2016-06-24" @default.
- W2201366249 creator A5051919590 @default.
- W2201366249 creator A5054384008 @default.
- W2201366249 date "2016-03-04" @default.
- W2201366249 modified "2023-09-27" @default.
- W2201366249 title "Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel" @default.
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- W2201366249 doi "https://doi.org/10.1063/1.4943003" @default.
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