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Approximating the Pauli Potential in Bound Coulomb Systems
Author(s) -
Finzel Kati
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25169
Subject(s) - pauli exclusion principle , coulomb , simple (philosophy) , physics , bound state , upper and lower bounds , quantum mechanics , statistical physics , mathematics , electron , mathematical analysis , philosophy , epistemology
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. © 2016 Wiley Periodicals, Inc.