mBEEF-vdW: Robust fitting of error estimation density functionals
نویسندگان
چکیده
منابع مشابه
mBEEF: an accurate semi-local Bayesian error estimation density functional.
We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework [J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012)]. The functional is designed to give reasonably accurate density func...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2016
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.93.235162