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Functional Derivatives of Meta-Generalized Gradient Approximation (Meta-GGA) Type Exchange-Correlation Density Functionals
Journal of Chemical Physics
  • Federico Zahariev, Iowa State University
  • Sarom Sok Leang, Iowa State University
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
1-1-2013
DOI
10.1063/1.4811270
Abstract

Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionalsdepend on the Kohn-Sham (KS) orbitals through the kinetic energy density. The KS orbitals in turn depend functionally on the electron density. However, the functional dependence of the KS orbitals is indirect, i.e., not given by an explicit expression, and the computation of analytic functional derivatives of meta-GGA functionals with respect to the density imposes a challenge. The practical solution used in many computer implementations of meta-GGA density functionalsfor ground-state calculations is abstracted and generalized to a class of density functionals that is broader than meta-GGAs and to any order of functional differentiation. Importantly, the TDDFT working equations for meta-GGA density functionals are presented here for the first time, together with the technical details of their computer implementation. The analysis presented here also uncovers the implicit assumptions in the practical solution to computing functional derivatives of meta-GGA density functionals. The connection between the approximation that is invoked in taking functional derivatives of density functionals, the non-uniqueness with respect to the KS orbitals, and the non-locality of the resultant potential is also discussed.

Comments

The following article appeared in Journal of Chemical Physics 138 (2013): 244108, and may be found at doi:10.1063/1.4811270.

Rights
Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Copyright Owner
American Institute of Physics
Language
en
File Format
application/pdf
Citation Information
Federico Zahariev, Sarom Sok Leang and Mark S. Gordon. "Functional Derivatives of Meta-Generalized Gradient Approximation (Meta-GGA) Type Exchange-Correlation Density Functionals" Journal of Chemical Physics Vol. 138 (2013) p. 1 - 11
Available at: http://works.bepress.com/mark_gordon/407/