Implementation of self-consistent MGGA functionals in augmented plane wave based methods

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 required, one may consider using a MGGA instead of the much more costly hybrid functionals or methods like the random-phase approximation or $GW$. In this work, the self-consistent implementation of MGGA functionals in APW based methods is presented. Technical aspects of the implementation are discussed, and calculations of band gaps, lattice constants, and magnetic moments are presented in order to validate our implementation. To test the changes of the electron density due to a MGGA, the electric field gradient on transition-metal atoms is calculated.

References in corpus (11)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Libxc: a library of exchange and correlation functionals for density functional theory
• Predicting Band Gaps with Hybrid Density Functionals
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
• Shortcomings of meta-GGA functionals when describing magnetism
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory
• On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
• Accurate and efficient computation of the Kohn-Sham orbital kinetic energy density in the full-potential linearized augmented plane wave method