Diffusion Monte Carlo Calculations for Rare-earths: Hartree-Fock, Hybrid B3LYP, and Long-range Corrected LC-BLYP Functional
نویسندگان
چکیده
منابع مشابه
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids.
We report a plane wave-projector augmented wave implementation of the recently proposed exchange-only range separated hybrid (RSHX) density functional [Gerber and Angyan, Chem. Phys. Lett. 415, 100 (2005)] and characterize its performance in the local density approximation (RSHXLDA) for a set of archetypical solid state systems, as well as for some transition metal oxides. Lattice parameters, b...
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ژورنال
عنوان ژورنال: Universal Journal of Physics and Application
سال: 2016
ISSN: 2331-6535,2331-6543
DOI: 10.13189/ujpa.2016.100102