Optimized effective potential method in current-spin-density-functional theory
نویسندگان
چکیده
منابع مشابه
Optimized effective potential method in current-spin-density-functional theory
Current-spin-density-functional theory CSDFT provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin and orbital degrees of freedom. Unlike in the usual spindensity-functional theory, approximations to the exchange-correlation energy based on the model of the uniform electron gas face problems in practical applications. In this work, exp...
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Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The results are very similar to the ones obtained with the Hartree Fock approach. Furthermore w...
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S. Sharma,1,2,* S. Pittalis,2 S. Kurth,2 S. Shallcross,3 J. K. Dewhurst,4 and E. K. U. Gross2 1Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3Department of Physics, Technical University of Denmark, Building 307, DK-2800 Kgs. Lyngby 4School of Chemistry, ...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2006
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.74.062511