This item is non-discoverable
Loading...
Non-discoverable
Accurate and Numerically Efficient r<sup>2</sup>SCAN Meta-Generalized Gradient Approximation
Furness, JW Kaplan, AD Ning, J Perdew, JP Sun, J
Furness, JW
Kaplan, AD
Ning, J
Perdew, JP
Sun, J
Citations
Altmetric:
Genre
Pre-print
Date
2020-10-01
Advisor
Committee member
Group
Department
Permanent link to this record
Collections
Research Projects
Organizational Units
Journal Issue
DOI
10.1021/acs.jpclett.0c02405
Abstract
Copyright © 2020 American Chemical Society. The recently proposed rSCAN functional [ J. Chem. Phys. 2019 150, 161101 ] is a regularized form of the SCAN functional [ Phys. Rev. Lett. 2015 115, 036402 ] that improves SCAN's numerical performance at the expense of breaking constraints known from the exact exchange-correlation functional. We construct a new meta-generalized gradient approximation by restoring exact constraint adherence to rSCAN. The resulting functional maintains rSCAN's numerical performance while restoring the transferable accuracy of SCAN.
Description
Citation
Citation to related work
American Chemical Society (ACS)
Has part
Journal of Physical Chemistry Letters
ADA compliance
For Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu