Regularized SCAN functional
We propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regu...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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AIP Publishing
2019
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| _version_ | 1797087038137171968 |
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| author | Bartók, A Yates, J |
| author_facet | Bartók, A Yates, J |
| author_sort | Bartók, A |
| collection | OXFORD |
| description | We propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable. |
| first_indexed | 2024-03-07T02:30:27Z |
| format | Journal article |
| id | oxford-uuid:a70ea4af-6672-427f-ad26-db936f149766 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:30:27Z |
| publishDate | 2019 |
| publisher | AIP Publishing |
| record_format | dspace |
| spelling | oxford-uuid:a70ea4af-6672-427f-ad26-db936f1497662022-03-27T02:51:55ZRegularized SCAN functionalJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:a70ea4af-6672-427f-ad26-db936f149766EnglishSymplectic Elements at OxfordAIP Publishing2019Bartók, AYates, JWe propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable. |
| spellingShingle | Bartók, A Yates, J Regularized SCAN functional |
| title | Regularized SCAN functional |
| title_full | Regularized SCAN functional |
| title_fullStr | Regularized SCAN functional |
| title_full_unstemmed | Regularized SCAN functional |
| title_short | Regularized SCAN functional |
| title_sort | regularized scan functional |
| work_keys_str_mv | AT bartoka regularizedscanfunctional AT yatesj regularizedscanfunctional |