title: Quasi-particle energy spectra in local reduced density matrix functional theory.
abstract: Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 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.
authors.affiliation: Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, GR-11635 Athens, Greece.
authors.forename: Nektarios N
authors.initials: NN
authors.lastname: Lathiotakis
authors.affiliation: Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany.
authors.forename: Nicole
authors.initials: N
authors.lastname: Helbig
authors.affiliation: Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Dpto. Física de Materiales, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, Av. Tolosa 72, E-20018 San Sebastián, Spain.
authors.forename: Angel
authors.initials: A
authors.lastname: Rubio
authors.affiliation: Department of Physics, Durham University, South Road, Durham DH1 3LE, United Kingdom.
authors.forename: Nikitas I
authors.initials: NI
authors.lastname: Gidopoulos
mesh_terms: D000465:Algorithms; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D009930:Organic Chemicals / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D009930:Organic Chemicals