Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels
- Lehrstuhl fuer Theoretische Chemie, Universitaet Erlangen- Nuernberg, Egerlandstr. 3, D-91058 Erlangen (Germany)
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.
- OSTI ID:
- 21313249
- Journal Information:
- Physical Review. A, Vol. 80, Issue 1; Other Information: DOI: 10.1103/PhysRevA.80.012507; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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