Energy-Surfaces from the Upper Bound of the Pauli Kinetic Energy
2016 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 116, no 18, 1337-1341 p.Article in journal (Refereed) Published
Based on the Kohn-Sham Pauli potential and the Kohn-Sham electron density, the upper bound of the Pauli kinetic energy is tested as a suitable replacement for the exact Pauli kinetic energy for application in orbital-free density functional calculations. It is found that bond lengths for strong and moderately bound systems can be qualitatively predicted, but with a systematic shift toward larger bond distances with a relative error of 6% up to 30%. Angular dependence of the energy-surface cannot be modeled with the proposed functional. Therefore, the upper bound model is the first parameter-free functional expression for the kinetic energy that is able to qualitatively reproduce binding curves with respect to bond distortions. (C) 2016 Wiley Periodicals, Inc.
Place, publisher, year, edition, pages
WILEY-BLACKWELL , 2016. Vol. 116, no 18, 1337-1341 p.
Pauli potential; Pauli kinetic energy; orbital-free density functional approximations
IdentifiersURN: urn:nbn:se:liu:diva-131881DOI: 10.1002/qua.25181ISI: 000383286100002OAI: oai:DiVA.org:liu-131881DiVA: diva2:1035688
Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Swedish Government Strategic Research Area SeRC; Swedish Foundation for Strategic Research (SSF) program SRL [10-0026]2016-10-132016-10-112016-10-13