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Energy-Surfaces from the Upper Bound of the Pauli Kinetic Energy
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- Finzel, Kati (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Davidsson, Joel (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Abrikosov, Igor (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
- (creator_code:org_t)
- 2016-06-14
- 2016
- English.
- In: International Journal of Quantum Chemistry. - : WILEY-BLACKWELL. - 0020-7608 .- 1097-461X. ; 116:18, s. 1337-1341
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Pauli potential; Pauli kinetic energy; orbital-free density functional approximations
Publication and Content Type
- ref (subject category)
- art (subject category)
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