Publication date: Mar 15, 2022
We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are achieved by inserting an optimized potential probe. Application of this scheme to a large set of materials yields band gaps with a mean error of 0.30 eV with respect to experiment. Next, we consider a perturbative one-shot approach in which the single- particle eigenvalues are calculated with the wave functions obtained at the semilocal level. In this way, the computational cost is reduced by ∼85% without loss of accuracy. The scheme is found to be robust upon consideration of different defect species and functional forms.
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File name | Size | Description |
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README.md
MD5md5:e86bbdd4a3206bb997515f6f77ada445
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1.8 KiB | description file |
QE_source_code.zip
MD5md5:cee5bdfeb9200dfa01420f0f0f301b1d
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14.1 KiB | source code for compiling the one-shot version of Quantum Espresso |
QE_input_files.zip
MD5md5:05c90a92d3b90a719ba6232786543844
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41.9 KiB | input files for defect calculations in Quantum Espresso |
generating_potential_probe.zip
MD5md5:9aab719e7cc6deac3a18ba4da03bf3f7
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2.4 KiB | script for generating pseudopotential of the potential probe |
Koopmans_scheme.zip
MD5md5:3ac2bc78c16027a9b7d2361f4547a7e8
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53.2 MiB | script for Koopmans' method |
2022.40 (version v1) [This version] | Mar 15, 2022 | DOI10.24435/materialscloud:9b-zz |