Implementation of the modified Becke–Johnson meta-GGA functional in Quantum Espresso

Germaneau, Éric; Su, Gang; Zheng, Qing‐Rong

doi:10.1016/j.cpc.2013.02.020

Cited by 21 publications

(11 citation statements)

References 16 publications

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“…Thus, this summary shows that the mBJLDA potential is currently the best alternative to the much more expensive hybrid or GW methods. This explains why it has been implemented in various codes 75,77,78,167,181,[247][248][249][250] and used for numerous applications. Examples are the search for efficient thermoelectric materials, [251][252][253][254][255][256][257][258][259][260][261][262][263][264] topological insulators, 254, or materials for photovoltaics.…”

Section: Discussionmentioning

confidence: 99%

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Tran

Doumont

Kalantari

et al. 2019

Journal of Applied Physics

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Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to rather fast calculations, however the accuracy depends crucially on the chosen approximation for the exchange and correlation (xc) functional E xc and/or potential v xc . Here, an overview of xc methods to calculate the electronic band structure is given, with the focus on the so-called semilocal methods that are the fastest in KS-DFT and allow to treat systems containing up to thousands of atoms. Among them, there is the modified Becke-Johnson potential that is widely used to calculate the fundamental band gap of semiconductors and insulators. The accuracy for other properties like the magnetic moment or the electron density, that are also determined directly by v xc , is also discussed.

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Section: Discussionmentioning

confidence: 99%

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Tran

Doumont

Kalantari

et al. 2019

Journal of Applied Physics

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“…The DOS is obtained simulating a configuration with 432 atoms (3 × 3 × 2 supercell) with ions randomly distributed according to the SSCHA nuclear wave-function. The electronic states are obtained through a DFT calculation with TB09 functional as implemented in Quantum ESPRESSO 40 , with a Brillouin zone sampling of 8 × 8 × 6. Interestingly, we find TB09 to reproduce the fundamental band gap for the ideal crystal (open squares in Figure 4, panel d) in very good agreement with G 0 W 0 calculations of Ref.…”

Section: Methodsmentioning

confidence: 99%

Black metal hydrogen above 360 GPa driven by proton quantum fluctuations

et al. 2020

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“…The DOS is obtained simulating a configuration with 432 atoms (3 × 3 × 2 supercell) with ions randomly distributed according to the SSCHA nuclear wave-function. The electronic states are obtained through a DFT calculation with TB09 functional as implemented in Quantum ESPRESSO 43 , with a Brillouin zone sampling of 8 × 8 × 6. Interestingly, we find TB09 to reproduce the fundamental band gap for the ideal crystal (open squares in Figure 4, panel d) in very good agreement with G 0 W 0 calculations of Ref.…”

Section: Methodsmentioning

confidence: 99%