Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
Abstract In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We observe that all the range-separated h...
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Nature Portfolio
2023-06-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01064-x |
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| _version_ | 1850169237090336768 |
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| author | Jing Yang Stefano Falletta Alfredo Pasquarello |
| author_facet | Jing Yang Stefano Falletta Alfredo Pasquarello |
| author_sort | Jing Yang |
| collection | DOAJ |
| description | Abstract In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We observe that all the range-separated hybrid functionals that correctly describe the long-range dielectric screening significantly improve upon standard hybrid functionals such as PBE0 and HSE06. The choice of the short-range Fock exchange fraction and the screening length can further reduce the predicted error. We then propose a universal expression for the selection of the inverse screening parameter as a function of the short-range and long-range Fock exchange fractions, which results in a mean absolute error as small as 0.15 eV for band gap prediction. |
| format | Article |
| id | doaj-art-e0bfa1e5440446eab6d800cd6f5bdbc6 |
| institution | OA Journals |
| issn | 2057-3960 |
| language | English |
| publishDate | 2023-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-e0bfa1e5440446eab6d800cd6f5bdbc62025-08-20T02:20:47ZengNature Portfolionpj Computational Materials2057-39602023-06-01911910.1038/s41524-023-01064-xRange-separated hybrid functionals for accurate prediction of band gaps of extended systemsJing Yang0Stefano Falletta1Alfredo Pasquarello2Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL)Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL)Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL)Abstract In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We observe that all the range-separated hybrid functionals that correctly describe the long-range dielectric screening significantly improve upon standard hybrid functionals such as PBE0 and HSE06. The choice of the short-range Fock exchange fraction and the screening length can further reduce the predicted error. We then propose a universal expression for the selection of the inverse screening parameter as a function of the short-range and long-range Fock exchange fractions, which results in a mean absolute error as small as 0.15 eV for band gap prediction.https://doi.org/10.1038/s41524-023-01064-x |
| spellingShingle | Jing Yang Stefano Falletta Alfredo Pasquarello Range-separated hybrid functionals for accurate prediction of band gaps of extended systems npj Computational Materials |
| title | Range-separated hybrid functionals for accurate prediction of band gaps of extended systems |
| title_full | Range-separated hybrid functionals for accurate prediction of band gaps of extended systems |
| title_fullStr | Range-separated hybrid functionals for accurate prediction of band gaps of extended systems |
| title_full_unstemmed | Range-separated hybrid functionals for accurate prediction of band gaps of extended systems |
| title_short | Range-separated hybrid functionals for accurate prediction of band gaps of extended systems |
| title_sort | range separated hybrid functionals for accurate prediction of band gaps of extended systems |
| url | https://doi.org/10.1038/s41524-023-01064-x |
| work_keys_str_mv | AT jingyang rangeseparatedhybridfunctionalsforaccuratepredictionofbandgapsofextendedsystems AT stefanofalletta rangeseparatedhybridfunctionalsforaccuratepredictionofbandgapsofextendedsystems AT alfredopasquarello rangeseparatedhybridfunctionalsforaccuratepredictionofbandgapsofextendedsystems |