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

Authors
Jess Wellendorff,
Keld T. Lundgaard,
Karsten W. Jacobsen,
Thomas Bligaard
Year of publication
2014
Journal
The Journal of Chemical Physics
Issue
23
Volume
140
Starting page
144107
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 partic- ularly 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.
Funding sources