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Regularized SCAN functional
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Bartók, Albert P. and Yates, Jonathan R. (2019) Regularized SCAN functional. The Journal of Chemical Physics, 150 (16). 161101. doi:10.1063/1.5094646 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.5094646
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.
| Item Type: | Journal Article | |||||||||
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| Subjects: | Q Science > QC Physics | |||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
| Library of Congress Subject Headings (LCSH): | Density functionals , Functional analysis, Pseudopotential method | |||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | |||||||||
| Publisher: | American Institute of Physics | |||||||||
| ISSN: | 0021-9606 | |||||||||
| Official Date: | 29 April 2019 | |||||||||
| Dates: |
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| Volume: | 150 | |||||||||
| Number: | 16 | |||||||||
| Article Number: | 161101 | |||||||||
| DOI: | 10.1063/1.5094646 | |||||||||
| Status: | Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||
| Date of first compliant deposit: | 11 February 2020 | |||||||||
| Date of first compliant Open Access: | 29 April 2020 | |||||||||
| RIOXX Funder/Project Grant: |
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