Explicit Particle-number Dependence in Density Functional Theory
DOI:
https://doi.org/10.29356/jmcs.v57i2.220Keywords:
Density functional theory, Hohenberg-Kohn theory, Kohn-Sham theory, particle number dependence, size-consistencyAbstract
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 Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring Ne-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.Downloads
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Published
2017-10-12
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