%0 Journal Article
%A Lathiotakis, Nektarios N.
%A Helbig, Nicole
%A Rubio, Angel
%A Gidopoulos, Nikitas I.
%T Quasi-particle energy spectra in local reduced density matrix functional theory
%J The journal of chemical physics
%V 141
%N 16
%@ 0021-9606
%C Melville, NY
%I American Institute of Physics
%M FZJ-2014-06221
%P 164120
%D 2014
%X Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000344589700022
%$ pmid:25362285
%R 10.1063/1.4899072
%U https://juser.fz-juelich.de/record/172780