Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. DFT plus U-type functional derived to explicitly address the flat plane condition
 
research article

DFT plus U-type functional derived to explicitly address the flat plane condition

Burgess, Andrew C.
•
Linscott, Edward  
•
O'Regan, David D.  
March 30, 2023
Physical Review B

A DFT+U-type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. Small, molecular test systems at the dissociated limit are used to compare the functional form against several previously proposed DFT+U-type functionals. The functional derived here yields relative errors below 0.6% in the total energy of the dissociated s-block dimers as well as the dissociated H+5 ring system, a challenging test case in which the asymmetric, tilted flat plane condition applies. In comparison, bare PBE and PBE+U (using Dudarev's 1998 Hubbard functional) yields relative energetic errors as high as 8.0% and 20.5%, respectively.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.107.L121115
Web of Science ID

WOS:000965682300004

Author(s)
Burgess, Andrew C.
Linscott, Edward  
O'Regan, David D.  
Date Issued

2023-03-30

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

107

Issue

12

Article Number

L121115

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

electronic-structure

•

ab-initio

•

density

•

energy

•

number

•

approximation

•

stability

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
May 8, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/197366
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés