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On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the matrix of the perturbation operator (Hartree–Fock exchange minus semilocal exchange) calculated in the basis of t...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2012
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3280356/ https://www.ncbi.nlm.nih.gov/pubmed/22368320 http://dx.doi.org/10.1016/j.physleta.2012.01.022 |