Density and pair-density scaling for deriving the Euler equation in density-functional and pair-density-functional theory
نویسندگان
چکیده
منابع مشابه
Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory.
In the standard interpretation of spin-density functional theory, a self-consistent Kohn-Sham calculation within the local spin density (LSD) or generalized gradient approximation (GGA) leads to a prediction of the total energy E, total electron density n(r) =n~(r)+n ~(r), and spin magnetization density m(r)=n~(r) —n~(r). This interpretation encounters a serious symmetry dilemma" for H2, Cr2, a...
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Ž . The on-top pair density P r, r gives the probability that one electron will be found on top Ž . of another at position r. We find that the local spin density LSD and generalized Ž . gradient GGA approximations for exchange and correlation predict this quantity with remarkable accuracy. We show how this fact and the usual sum-rule arguments explain the success of these approximations for rea...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2011
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.84.032506