title: mBEEF: an accurate semi-local Bayesian error estimation density functional.
abstract: 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 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.
authors.affiliation: SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA.
authors.forename: Jess
authors.initials: J
authors.lastname: Wellendorff
authors.affiliation: SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA.
authors.forename: Keld T
authors.initials: KT
authors.lastname: Lundgaard
authors.affiliation: Center for Atomic-scale Materials Design (CAMD), Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
authors.forename: Karsten W
authors.initials: KW
authors.lastname: Jacobsen
authors.affiliation: SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA.
authors.forename: Thomas
authors.initials: T
authors.lastname: Bligaard