Quasi-particle energy spectra in local reduced density matrix functional theory
Journal of Chemical Physics 141, 164120 (2014)
Quasi-particle energy spectra in local reduced density matrix functional theory
Recently, we introduced (e-print arXiv:1407.7128) local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation e ects in Kohn- Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational eciency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local e ective 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 eciency of the method useful in applications to large systems and solids.
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- http://dx.doi.org/10.1063/1.4899072
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- http://arxiv.org/abs/arXiv:1407.7939
- Notes
- NNL acknowledges nancial support from the GSRT,Greece, Polynano-Kripis project (447963), NH from a DFG Emmy-Noether grant, and AR from the European Research Council Advanced Grant (ERC-2010-AdG-267374) Spanish Grant (FIS2010-21282-C02-01),Grupo Consolidado UPV/EHU (IT578-13), and European Commission project CRONOS(280879- 2).