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Approximating the P...
Approximating the Pauli Potential in Bound Coulomb Systems
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- Finzel, Kati (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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(creator_code:org_t)
- 2016-05-24
- 2016
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : WILEY-BLACKWELL. - 0020-7608 .- 1097-461X. ; 116:16, s. 1261-1266
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- It is shown that the Pauli potential in bound Coulomb systems can in good approximation be composed from the corresponding atomic fragments. This provides a simple and fast procedure how to generate the Pauli potential in bound systems, which is needed to perform an orbital-free density functional calculation. The method is applicable to molecules and solids. (c) 2016 Wiley Periodicals, Inc.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- atomic shell structure; Pauli potential
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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