| Literature DB >> 18647010 |
Artur F Izmaylov1, Gustavo E Scuseria.
Abstract
We examine the time-dependent density functional theory (TD-DFT) equations for calculating excitation energies in solids with Gaussian orbitals and analytically show that for semilocal functionals, their lowest eigenvalue collapses to the minimum band orbital energy difference. With the introduction of nonlocal Hartree-Fock-type exchange (as in hybrid functionals), this result is no longer valid, and the lowest TD-DFT eigenvalue reflects the appearance of excitonic effects. Previously reported "charge-transfer" problems with semilocal TD-DFT excitations in molecules can be deduced from our analysis by taking the limit to infinite lattice constant.Year: 2008 PMID: 18647010 DOI: 10.1063/1.2953701
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488