This is a repository of constrained and machine-learned (CML) meta-generalized gradient approximation exchange-correlation functionals developed by the Voss group for use in density functional theory simulations.
MCML is a multi-purpose exchange-correlation functional optimized for materials science and surface chemistry.
Journal reference: K. Brown, Y. Maimaiti, K. Trepte, T. Bligaard, and J. Voss, "MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation", J. Comput. Chem. 42, 2004 (2021).
VCML-rVV10 is an exchange-correlation functional for surface chemistry with simultaneously optimized semi-local exchange and non-local correlation.
Journal reference: K. Trepte and J. Voss, "Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry", J. Comput. Chem. 43, 1104 (2022).