Recently, we introduced (e-print arXiv:1407.7128) {\em 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.
@article{arxiv.1407.7939,
title = {Quasi-particle energy spectra in local reduced density matrix functional theory},
author = {Nektarios N. Lathiotakis and Nicole Helbig and Angel Rubio and Nikitas I. Gidopoulos},
journal= {arXiv preprint arXiv:1407.7939},
year = {2014}
}