This title appears in the Scientific Report :
2014
Please use the identifier:
http://dx.doi.org/10.1063/1.4899072 in citations.
Please use the identifier: http://hdl.handle.net/2128/19009 in citations.
Quasi-particle energy spectra in local reduced density matrix functional theory
Quasi-particle energy spectra in local reduced density matrix functional theory
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 RD...
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Personal Name(s): | Lathiotakis, Nektarios N. (Corresponding Author) |
---|---|
Helbig, Nicole / Rubio, Angel / Gidopoulos, Nikitas I. | |
Contributing Institute: |
JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | The @journal of chemical physics, 141 (2014) 16, S. 164120 |
Imprint: |
Melville, NY
American Institute of Physics
2014
|
PubMed ID: |
25362285 |
DOI: |
10.1063/1.4899072 |
Document Type: |
Journal Article |
Research Program: |
Exploratory materials and phenomena |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/19009 in citations.
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. |