Quasi-particle energy spectra in local reduced density matrix functional theory

Lathiotakis, Nektarios N.; Gidopoulos, Nikitas I.; Helbig, Nicole; Rubio, Angel

doi:10.1063/1.4899072

Journal Article

FZJ-2014-06221

Quasi-particle energy spectra in local reduced density matrix functional theory

Lathiotakis, N. N. (Corresponding Author) ; Helbig, N.FZJ* ; Rubio, A. ; Gidopoulos, N. I.

2014
American Institute of Physics Melville, NY

The journal of chemical physics 141(16), 164120 (2014) [10.1063/1.4899072]

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Please use a persistent id in citations: http://hdl.handle.net/2128/19009 doi:10.1063/1.4899072

Abstract: 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.

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