Density- and spin-density-functional theories through spin-free wave functions

Federico Zahariev and Mel Levy
Phys. Rev. A 100, 062507 – Published 13 December 2019

Abstract

It is proven that entirely spin-free wave functions can be utilized in the basic definitions of the universal functionals in density-functional theory and spin-density-functional theory. Then, for the purpose of approximating these functionals, it is shown that the knowledge of certain properties of the functionals, such as those involving the coordinate scaling of just one of the spin densities, is made feasible precisely because the wave functions in the functional definitions are free of explicit spins. Among the examples, a conjectured spin-density scaling relation for the correlation energy is studied.

  • Received 18 August 2019
  • Corrected 25 June 2020

DOI:https://doi.org/10.1103/PhysRevA.100.062507

©2019 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalInterdisciplinary PhysicsGeneral Physics

Corrections

25 June 2020

Correction: Missing support information in the Acknowledgments has been inserted.

Authors & Affiliations

Federico Zahariev1,* and Mel Levy2,†

  • 1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA
  • 2Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA

  • *fzahari@iastate.edu
  • mlevy@tulane.edu

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Issue

Vol. 100, Iss. 6 — December 2019

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