Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
作者： Elisa Rebolini , Julien Toulouse
DOI: 10.1063/1.4943003
关键词: Density functional theory 、 Excitation 、 Excited state 、 Adiabatic theorem 、 Time-dependent density functional theory 、 Chemistry 、 Bethe–Salpeter equation 、 Range (mathematics) 、 Quantum mechanics 、 Kernel (statistics)
摘要: We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines approximation for the short-range response kernel and frequency-dependent second-order Bethe-Salpeter long-range kernel. This approach goes beyond adiabatic usually used in TDDFT aims at improving accuracy of calculations electronic excitation energies molecular systems. A detailed derivation correlation is given using many-body Green-function theory. Preliminary tests this method are presented calculation He Be atoms small molecules (H2, N2, CO2, H2CO, C2H4). The results suggest that addition overall slightly improves energies.
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