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About the compatibility between ansatzes and constraints for a local formulation of orbital‐free density functional theory
Author(s) -
Finzel Kati
Publication year - 2017
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.25329
Subject(s) - ansatz , kohn–sham equations , density functional theory , orbital free density functional theory , hybrid functional , energy functional , expression (computer science) , scaling , simple (philosophy) , compatibility (geochemistry) , physics , local density approximation , time dependent density functional theory , functional theory , statistical physics , computational chemistry , theoretical physics , quantum mechanics , mathematics , chemistry , computer science , materials science , geometry , philosophy , epistemology , composite material , programming language
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.