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Type: 
Journal
Description: 
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 π → π∗, n → π∗, σ → π∗ 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.
Publisher: 
Publication date: 
1 Jan 2011
Authors: 

Fabio Della Sala, Eduardo Fabiano

Biblio References: 
Volume: 391 Pages: 19-26
Origin: 
Chem. Phys