Coarse-graining Kohn–Sham Density Functional Theory
نویسندگان
چکیده
منابع مشابه
Coarse-graining Kohn–Sham Density Functional Theory
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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ژورنال
عنوان ژورنال: Journal of the Mechanics and Physics of Solids
سال: 2013
ISSN: 0022-5096
DOI: 10.1016/j.jmps.2012.09.002