Abstract

TRICKEY, Samuel B.  and  VELA, Alberto. Explicit Particle-number Dependence in Density Functional Theory. J. Mex. Chem. Soc [online]. 2013, vol.57, n.2, pp.105-110. ISSN 1870-249X.

With rare exceptions, explicit particle number dependence (N_e-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 N_e-dependence in density functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring N_e-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.

Keywords : Density functional theory; Hohenberg-Kohn theory; Kohn-Sham theory; particle number dependence; size-consistency.

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