期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 4, 页码 781-785出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800539a
关键词
-
资金
- German Research Council (DFG) at the University of Erlangen-Nuremberg [1145]
Time-dependent density-functional theory in the response regime is shown to yield qualitatively correct charge-transfer excitation energies in the system HeH+ if the exact Kohn-Sham exchange potential is employed to determine the Kohn-Sham orbitals and eigenvalues entering the time-dependent density-functional calculation. The employed exact-exchange kernel is frequency-independent and, like conventional kernels in the local density approximation or in generalized gradient approximations, does not contribute to the charge-transfer excitation energy. This shows that it can be that not the exchange-correlation kernel, as generally believed, but the exchange-correlation potential plays the crucial role in the description of charge-transfer excitations.
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