Vn. Glushkov et Ak. Theophilou, Finite-basis-set implementation of subspace density-functional theory for excited states - art. no. 064501, PHYS REV A, 6406(6), 2001, pp. 4501
The aim of this paper is to study the peculiarities arising in a finite-bas
is-set implementation of the subspace density-functional theory (SDFT) for
the excited states of molecules. The accuracy of different basis-set calcul
ations is discussed within the framework of the local-density approximation
, Small basis sets with adjustable parameters, optimized for each subspace
energy, were found to provide a balanced description of states. On the cont
rary. basis sets adjusted to the ground state yield a poor approximation fo
r the excited states. For the molecules under consideration (H-2, HeH, and
LiH), the SDFT accuracy for excited states compares well with ground-state
density-functional theory calculations. Despite the limited basis set used
the excitation energies calculated are in agreement with the more accurate
ones obtained within the wave-function formalism by the configuration inter
action methods.