Variational properties of auxiliary density functionals

被引:0
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作者
Daniel Mejía-Rodríguez
S. B. Trickey
机构
[1] University of Florida,Department of Physics, Center for Molecular Magnetic Quantum Materials, Quantum Theory Project
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关键词
deMon2k; Auxiliary density functional theory; Density-fitting; Density functional theory; Resolution-of-the-identity; Variational properties;
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摘要
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.
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