mBEEF: An accurate semi-local Bayesian error estimation density functional

Jess Wellendorff, Keld Troen Lundgård, Karsten Wedel Jacobsen, Thomas Bligaard

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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. Mogelhoj, V. Petzold, D. D. Landis, J. K. Norskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012)]. The functional is designed to give reasonably accurate density functional theory (DFT) predictions of a broad range of properties in materials physics and chemistry, while exhibiting a high degree of transferability. Particularly, it improves upon solid cohesive energies and lattice constants over the BEEF-vdW functional without compromising high performance on adsorption and reaction energies. We thus expect it to be particularly well-suited for studies in surface science and catalysis. An ensemble of functionals for error estimation in DFT is an intrinsic feature of exchange-correlation models designed this way, and we show how the Bayesian ensemble may provide a systematic analysis of the reliability of DFT based simulations. (C) 2014 AIP Publishing LLC.
Original languageEnglish
JournalThe Journal of Chemical Physics
Issue number14
Pages (from-to) 144107
Publication statusPublished - 2014

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© 2014 AIP Publishing LLC


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