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All-Electron Plane-Wave Electronic Structure Calculations
[Image: see text] We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979607/ https://www.ncbi.nlm.nih.gov/pubmed/36757291 http://dx.doi.org/10.1021/acs.jctc.2c01191 |
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author | Gygi, François |
author_facet | Gygi, François |
author_sort | Gygi, François |
collection | PubMed |
description | [Image: see text] We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H(2)O)(64), the computed ionic forces provide a reference from which the errors incurred in pseudopotential calculations and in localized Gaussian basis sets calculations can be estimated. |
format | Online Article Text |
id | pubmed-9979607 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-99796072023-03-03 All-Electron Plane-Wave Electronic Structure Calculations Gygi, François J Chem Theory Comput [Image: see text] We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H(2)O)(64), the computed ionic forces provide a reference from which the errors incurred in pseudopotential calculations and in localized Gaussian basis sets calculations can be estimated. American Chemical Society 2023-02-09 /pmc/articles/PMC9979607/ /pubmed/36757291 http://dx.doi.org/10.1021/acs.jctc.2c01191 Text en © 2023 The Author. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Gygi, François All-Electron Plane-Wave Electronic Structure Calculations |
title | All-Electron Plane-Wave
Electronic Structure Calculations |
title_full | All-Electron Plane-Wave
Electronic Structure Calculations |
title_fullStr | All-Electron Plane-Wave
Electronic Structure Calculations |
title_full_unstemmed | All-Electron Plane-Wave
Electronic Structure Calculations |
title_short | All-Electron Plane-Wave
Electronic Structure Calculations |
title_sort | all-electron plane-wave
electronic structure calculations |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979607/ https://www.ncbi.nlm.nih.gov/pubmed/36757291 http://dx.doi.org/10.1021/acs.jctc.2c01191 |
work_keys_str_mv | AT gygifrancois allelectronplanewaveelectronicstructurecalculations |