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000172780 1001_ $$0P:(DE-HGF)0$$aLathiotakis, Nektarios N.$$b0$$eCorresponding Author
000172780 245__ $$aQuasi-particle energy spectra in local reduced density matrix functional theory
000172780 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2014
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000172780 520__ $$aRecently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.
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000172780 7001_ $$0P:(DE-Juel1)144936$$aHelbig, Nicole$$b1$$ufzj
000172780 7001_ $$0P:(DE-HGF)0$$aRubio, Angel$$b2
000172780 7001_ $$0P:(DE-HGF)0$$aGidopoulos, Nikitas I.$$b3
000172780 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/1.4899072$$gVol. 141, no. 16, p. 164120 -$$n16$$p164120$$tThe @journal of chemical physics$$v141$$x0021-9606$$y2014
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