Search: onr:"swepub:oai:DiVA.org:liu-140510" >
Challenges for semi...
Challenges for semilocal density functionals with asymptotically nonvanishing potentials
-
- Aschebrock, Thilo (author)
- University of Bayreuth, Germany
-
- Armiento, Rickard (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
-
- Kuemmel, Stephan (author)
- University of Bayreuth, Germany
-
(creator_code:org_t)
- AMER PHYSICAL SOC, 2017
- 2017
- English.
-
In: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 96:7
- Related links:
-
https://liu.diva-por... (primary) (Raw object)
-
show more...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
show less...
Abstract
Subject headings
Close
- The Becke-Johnson model potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 ( 2006)] and the potential of the AK13 functional [R. Armiento and S. Kummel, Phys. Rev. Lett. 111, 036402 ( 2013)] have been shown to mimic features of the exact Kohn-Sham exchange potential, such as step structures that are associated with shell closings and particle-number changes. A key element in the construction of these functionals is that the potential has a limiting value far outside a finite system that is a system-dependent constant rather than zero. We discuss a set of anomalous features in these functionals that are closely connected to the nonvanishing asymptotic potential. The findings constitute a formidable challenge for the future development of semilocal functionals based on the concept of a nonvanishing asymptotic constant.
Subject headings
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database