Exact properties of the Pauli potential for the square root of the electron density and the kinetic energy functional
- 1 July 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 38 (2) , 625-629
- https://doi.org/10.1103/physreva.38.625
Abstract
It is known that the square root of the electron density satisfies {-(1/2+([n];r) +([n];r)}(r) = (r), where is the Kohn-Sham potential and is its highest-occupied orbital energy. The Pauli potential is defined as the functional derivative of the difference between the noninteracting kinetic energy [n] and the full von Weizsäcker kinetic energy. It has already been proven that ([n];r)≥0 for all r. By starting primarily with a slightly modified version of an equation of Bartolotti and Acharya, new exact properties of ([n];r) are derived for the purpose of approximating it. The gradient expansion for [n] gives a ([n];r) that is found to violate several of the exact conditions. For instance, ≥0 is violated unless the full von Weizsäcker term is employed. A new approximate form for ([n];r) is proposed.
Keywords
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