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Challenges for semilocal density functionals with asymptotically nonvanishing potentials
University of Bayreuth, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5571-0814
University of Bayreuth, Germany.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 7, 075140Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 96, no 7, 075140
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Identifiers
URN: urn:nbn:se:liu:diva-140510DOI: 10.1103/PhysRevB.96.075140ISI: 000407993900001OAI: oai:DiVA.org:liu-140510DiVA: diva2:1140139
Note

Funding Agencies|German-Israeli Foundation for Scientific Research and Development; University of Bayreuth Graduate School; Swedish Research Council (V.R.) [2016-04810]; Swedish e-Science Research Centre (SeRC)

Available from: 2017-09-11 Created: 2017-09-11 Last updated: 2017-09-11

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