Exact exchange-correlation potentials from ground-state electron densities
نویسندگان
چکیده
منابع مشابه
Kohn - Sham potentials and exchange and correlation energy densities from one - and two - electron density matrices for
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchangecorrelation potential vxc and the energy density «xc in terms of wave-function quantities ~oneand two-electron density matrices! is given. This allows the construction of vxc and «xc numerically as functions of r from ab initio wave functions. The behavior of the constructed exchange «x and cor...
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ژورنال
عنوان ژورنال: Nature Communications
سال: 2019
ISSN: 2041-1723
DOI: 10.1038/s41467-019-12467-0