Journal article
Regularized SCAN functional
- Abstract:
- 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.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
-
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(Version of record, 959.9KB)
-
(Accepted manuscript, pdf, 128.5KB)
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- Publisher copy:
- 10.1063/1.5094646
Authors
Funding
Bibliographic Details
- Publisher:
- AIP Publishing Publisher's website
- Journal:
- Journal of Chemical Physics Journal website
- Volume:
- 150
- Issue:
- 16
- Article number:
- 161101
- Publication date:
- 2019-04-29
- Acceptance date:
- 2019-04-08
- DOI:
- EISSN:
-
1089-7690
- ISSN:
-
0021-9606
- Pmid:
-
31042928
Item Description
- Language:
- English
- Pubs id:
-
pubs:1000276
- UUID:
-
uuid:a70ea4af-6672-427f-ad26-db936f149766
- Local pid:
- pubs:1000276
- Source identifiers:
-
1000276
- Deposit date:
- 2019-06-18
Terms of use
- Copyright holder:
- Bartók and Yates
- Copyright date:
- 2019
- Rights statement:
- Copyright © 2019 Authors. Published under license by AIP Publishing. https://doi.org/10.1063/1.5094646
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