Implementation of self-consistent MGGA functionals in augmented plane wave based methods
Jan Doumont,
Fabien Tran,
Peter Blaha
Abstract:Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the kinetic energy density, they are in principle more accurate than GGA functionals for various properties (geometry, binding energy, electronic structure, etc.), while being nearly as fast since they are still of the semilocal form. Thus, when an accuracy better than GGA is requi… Show more
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