On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

Abstract

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA functionals are also potentially more interesting for the electronic structure, in particular when the potential is non-multiplicative (i.e., when MGGAs are implemented in the generalized Kohn-Sham framework), which may help to get more accurate bandgaps. Here, we show that the calculation of bandgap of solids with MGGA functionals can be done very accurately also in a non-self-consistent manner. This scheme uses only the total energy and can, therefore, be very useful when the self-consistent implementation of a particular MGGA functional is not available. Since self-consistent MGGA calculations may be difficult to converge, the non-self-consistent scheme may also help to speed-up the calculations. Furthermore, it can be applied to any other types of functionals, for which the implementation of the corresponding potential is not trivial.

References in corpus (7)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Accurate semilocal density functional for condensed matter physics and quantum chemistry
• Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
• Deviations from piecewise linearity in the solid-state limit with approximate density functionals
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional

Cited by in corpus (5)

• Shortcomings of meta-GGA functionals when describing magnetism
• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
• On the self-consistency of DFT-1/2
• Piezoelectric properties of substitutionally doped $\beta$-Ga${}_2$O${}_3$
• Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules