期刊
PHYSICAL REVIEW A
卷 80, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.80.012507
关键词
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资金
- German Research Council
- DFG priority program [1145]
A time-dependent density-functional (TDDFT) response equation for the effective Kohn-Sham potential instead of the electron densities is presented that enables the use of orbital-dependent exchange-correlation kernels. In combination with the frequency-dependent exact-exchange kernel the present approach describes long-range charge-transfer excitations qualitatively correct in contrast to standard TDDFT methods, as shown by formal analysis and applications to molecular systems. Even charge-transfer excitations obtained with the adiabatic frequency-independent exact-exchange kernel exhibit a long-range dependence with the distance of the charge transfer, which, however, is too weak by a factor of 2. This indicates that it is not the frequency dependence of the kernel alone that leads to a correct description of charge-transfer excitations.
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