4.7 Article

Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 24, Pages -

Publisher

AIP Publishing
DOI: 10.1063/1.4811270

Keywords

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Funding

  1. National Science Foundation
  2. Air Force Office of Scientific Research [FA9550-08-1-003]
  3. Iowa State University

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Meta-generalized gradient approximation (meta-GGA) exchange-correlation density functionals depend 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 functionals for 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. (C) 2013 AIP Publishing LLC.

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