TY  - JOUR
AU  - Lathiotakis, Nektarios N.
AU  - Helbig, Nicole
AU  - Rubio, Angel
AU  - Gidopoulos, Nikitas I.
TI  - Quasi-particle energy spectra in local reduced density matrix functional theory
JO  - The journal of chemical physics
VL  - 141
IS  - 16
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2014-06221
SP  - 164120
PY  - 2014
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000344589700022
C6  - pmid:25362285
DO  - DOI:10.1063/1.4899072
UR  - https://juser.fz-juelich.de/record/172780
ER  -