Weimer M, Della Sala F, Görling A (2008)
Publication Type: Journal article, Original article
Publication year: 2008
Original Authors: Weimer M., Della Sala F., Görling A.
Publisher: American Institute of Physics (AIP)
Book Volume: 128
Article Number: 144109
Journal Issue: 14
DOI: 10.1063/1.2868755
An approach to treat static correlation within a density-functional framework is presented. To that end, a multiconfiguration optimized effective potential (MCOEP) method is derived. In contrast to standard multiconfiguration self-consistent field (MCSCF) methods and previous combinations of MCSCF procedures with density-functional theory, the MCOEP method yields well-defined physically meaningful orbital and eigenvalue spectra. In addition to the electronic ground state also excited electronic states can be described. The MCOEP method is implemented invoking the localized Hartree-Fock approximation, leading to a multiconfiguration localized Hartree-Fock approach. Applications of the new method to the dissociation of the hydrogen molecule and the isomerization of ethene and cyclobutadiene show that it is capable of describing situations that are characterized by strong static correlation © 2008 American Institute of Physics.
APA:
Weimer, M., Della Sala, F., & Görling, A. (2008). Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation. Journal of Chemical Physics, 128(14). https://doi.org/10.1063/1.2868755
MLA:
Weimer, Martin, Fabio Della Sala, and Andreas Görling. "Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation." Journal of Chemical Physics 128.14 (2008).
BibTeX: Download