Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
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{
"revision": 6,
"id": "1758",
"created": "2023-05-07T14:36:25.239429+00:00",
"metadata": {
"doi": "10.24435/materialscloud:vd-v4",
"status": "published",
"title": "Range-separated hybrid functionals for accurate prediction of band gaps of extended systems",
"mcid": "2023.87",
"license_addendum": null,
"_files": [
{
"description": "input files for hybrid functional calculations in Quantum Espresso",
"key": "QE_input_files.zip",
"size": 30629,
"checksum": "md5:a654ab09a28a8316e7590853808dcf13"
}
],
"owner": 656,
"_oai": {
"id": "oai:materialscloud.org:1758"
},
"keywords": [
"density-functional theory",
"hybrid functional",
"Quantum ESPRESSO"
],
"conceptrecid": "1757",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "10.1038/s41524-023-01064-x",
"url": "https://www.nature.com/articles/s41524-023-01064-x",
"citation": "J.Yang, S. Falletta, A. Pasquarello, npj Computational Materials, 9 (1), 108 (2023)"
}
],
"publication_date": "Jun 02, 2023, 09:27:53",
"license": "Creative Commons Attribution 4.0 International",
"id": "1758",
"description": "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 from standard hybrid functionals such as PBE0 and HSE06. Among this group, 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.",
"version": 1,
"contributors": [
{
"email": "jing.yang@epfl.ch",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Yang",
"givennames": "Jing"
},
{
"email": "stefano.falletta@epfl.ch",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Falletta",
"givennames": "Stefano"
},
{
"email": "alfredo.pasquarello@epfl.ch",
"affiliations": [
"Chaire de Simulation \u00e0 l\u2019Echelle Atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Pasquarello",
"givennames": "Alfredo"
}
],
"edited_by": 656
},
"updated": "2023-10-30T09:01:41.561337+00:00"
}