Explicit Particle-number Dependence in Density Functional Theory
Author(s) -
S. B. Trickey,
Alberto Vela
Publication year - 2017
Publication title -
journal of the mexican chemical society
Language(s) - English
Resource type - Journals
ISSN - 2594-0317
DOI - 10.29356/jmcs.v57i2.220
Subject(s) - consistency (knowledge bases) , mathematics , density functional theory , contrast (vision) , statistical physics , physics , pure mathematics , mathematical physics , quantum mechanics , discrete mathematics , optics
With rare exceptions, explicit particle number dependence (Ne-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence in density functional bounds (including the Gazquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring Ne-dependent approxi- mate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.
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