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- Title
Variational properties of auxiliary density functionals.
- Authors
Mejía-Rodríguez, Daniel; Trickey, S. B.
- Abstract
The evolution of variational Coulomb fitting from a purely practical scheme to reduce computational burden to a formal variant of Hohenberg–Kohn–Sham density functional theory (auxiliary density functional theory, ADFT) is discussed. After a summary of the historical evolution, an analysis of its connection with the Hohenberg–Kohn theorem is given, some implications for the Euler equation and for time-dependent DFT are given and some implications for the deMon2k code delineated.
- Subjects
DENSITY functionals; DENSITY functional theory; EULER equations; FUNCTIONALS; COULOMB functions; INTRAMOLECULAR proton transfer reactions
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, Vol 140, Issue 4, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-021-02731-2