Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential

Abstract

We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential implementation of Density Functional Theory. Having implemented kinetic energy augmentation and non-linear core correction terms in the CASTEP density functional package, we evaluate the validity of our approach by comparing the calculated electronic structure of isolated atoms and semiconductor crystals to all-electron benchmark calculations. Based on our results, we provide recommendations for the practical use of the Tran-Blaha exchange in planewave-pseudopotential codes.

References in corpus (9)

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• All-electron magnetic response with pseudopotentials: NMR chemical shifts
• Regularized SCAN functional
• Performance of the modified Becke-Johnson potential
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• NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
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• Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation
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Cited by in corpus (5)

• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Performance of the modified Becke-Johnson potential employing the pseudopotential plane-wave approach for band structure calculations
• Compound-tunable embedding potential method and its application to fersmite crystal
• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties