Explicit Particle-number Dependence in Density Functional Theory

Authors

  • Samuel B. Trickey University of Florida
  • Alberto Vela Cinvestav

DOI:

https://doi.org/10.29356/jmcs.v57i2.220

Keywords:

Density functional theory, Hohenberg-Kohn theory, Kohn-Sham theory, particle number dependence, size-consistency

Abstract

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

Download data is not yet available.

Author Biographies

Samuel B. Trickey, University of Florida

Quantum Theory Project, Dept. of Physics and Dept. of Chemistry

Alberto Vela, Cinvestav

Departamento de Química

Downloads

Published

2017-10-12

Issue

Section

Regular Articles

Similar Articles

You may also start an advanced similarity search for this article.