Strong Correlation in Kohn-Sham Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Strong correlation in Kohn-Sham density functional theory.
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly nonlocal density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-elect...
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We present a real-space formulation for coarse-graining Kohn–Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps. First, we develop a linear-scaling method that enables the direct evaluation of the electron density without the need to evaluate individual orbitals. We ach...
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We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H(2) in a spin-restricted Kohn-Sham formalism, i.e., without artificial symmetry breaking. We present accurate adiabatic connection curves both at equilibrium and beyond the Coulson-Fisher point. The strong curvature at lar...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2012
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.109.246402