Singles correlation energy contributions in solids
نویسندگان
چکیده
منابع مشابه
Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids.
We present numerical estimates of the leading two- and three-body dispersion energy terms in van der Waals interactions for a broad variety of molecules and solids. The calculations are based on London and Axilrod-Teller-Muto expressions where the required interatomic dispersion energy coefficients, C(6) and C(9), are computed "on the fly" from the electron density. Inter- and intramolecular en...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4929346