About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory

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• 作者：Kati Finzel
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：March 5, 2017
• 年：2017
• 卷：117
• 期：5
• 全文大小：528K
• ISSN：1097-461X

文摘

Functional properties that are exact for the Hohenberg–Kohn functional may turn into mutually exclusive constraints at a given level of ansatz. This is exemplarily shown for the local density approximation. Nevertheless, it is possible to reach exactly the Kohn–Sham data from an orbital-free density functional framework based on simple one-point functionals by starting from the Levy–Perdew–Sahni formulation. The energy value is obtained from the density-potential pair, and therefore does not refer to the functional dependence of the potential expression. Consequently, the potential expression can be obtained from any suitable model and is not required to follow proper scaling behavior.