期刊
CHEMICAL PHYSICS
卷 391, 期 1, 页码 19-26出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2011.05.020
关键词
Localized Hartree-Fock method; Time Dependent Density Functional Theory; Optimized effective potential; Exact exchange; Triplet excited state
资金
- European Research Council (ERC) [207441]
We assess the accuracy of the LHFX Time-Dependent Density-Functional Theory (TD-DFT) approach, which uses Kohn-Sham orbitals and eigenvalues from the Localized Hartree-Fock (LHF) method and the exchange-only adiabatic local density approximation kernel. We compute 172 singlet and triplet excitation energies of pi -> pi*, n -> pi*, sigma -> pi* and Rydberg character, for organic molecules of different size. We find that the LHFX method, which is free from the Self-Interaction-Error (SIE) and from empirical parameters, outperforms the state-of-the-art hybrid TD-DFT approaches, and provides the same accuracy for all different classes of excitations. The SIE-free Kohn-Sham orbitals can be thus considered as starting point for TD-DFT developments. (C) 2011 Elsevier B.V. All rights reserved.
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