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Implementation of self-consistent MGGA functionals in augmented plane wave based methods
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DOI：10.1103/PhysRevB.105.195138.png)
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Abstract
En 中文
Functionals of the meta-generalized gradient approximation (MGGA) are widely used nowadays in chemistry and solid-state physics for the simulation of electronic systems such as 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 such as the random-phase approximation or GW. In this work, the self-consistent implementation of MGGA functionals in augmented plane wave 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.
Keywords:
GENERALIZED GRADIENT APPROXIMATION
EXCHANGE-CORRELATION ENERGY
SEMICONDUCTOR BAND-GAPS
META-GGA FUNCTIONALS
DENSITY
ACCURATE
SOLIDS
THERMOCHEMISTRY
PERFORMANCE
PREDICTION