Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
نویسندگان
چکیده
منابع مشابه
The energetics of oxide surfaces by quantum Monte Carlo
Density functional theory (DFT) is widely used in surface science, but for some properties the predictions depend strongly on the approximation used for exchange–correlation energy. We note recent suggestions that the widely used generalized gradient approximation (GGA) is inferior to the local density approximation (LDA) for the surface formation energy σ of both transition metals and oxides. ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2007
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2428294