Properties of constraint-based single-point approximate kinetic energy functionals

V. V. Karasiev, R. S. Jones, S. B. Trickey, and Frank E. Harris
Phys. Rev. B 80, 245120 – Published 31 December 2009; Erratum Phys. Rev. B 87, 239903 (2013)

Abstract

We present an analysis and extension of our constraint-based approach to orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multiscale molecular-dynamics simulations. Suitability for realistic system simulations requires that the OF-KE functional yield accurate forces on the nuclei yet be computationally simple. We therefore require that the functionals be based on density-functional theory constraints, be local, be dependent at most upon a small number of parameters fitted to a training set of limited size, and be applicable beyond the scope of the training set. Our previous “modified-conjoint” generalized-gradient-type functionals were constrained to producing a positive-definite Pauli potential. Though distinctly better than several published generalized-gradient-approximation-type functionals in that they gave semiquantitative agreement with Born-Oppenheimer forces from full Kohn-Sham results, those modified-conjoint functionals suffer from unphysical singularities at the nuclei. Here we show how to remove such singularities by introducing higher-order density derivatives and analyze the consequences. We give a simple illustration of such a functional and a few tests of it.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
2 More
  • Received 10 September 2008

DOI:https://doi.org/10.1103/PhysRevB.80.245120

©2009 American Physical Society

Erratum

Erratum: Properties of constraint-based single-point approximate kinetic energy functionals [Phys. Rev. B 80, 245120 (2009)]

V. V. Karasiev, R. S. Jones, S. B. Trickey, and Frank E. Harris
Phys. Rev. B 87, 239903 (2013)

Authors & Affiliations

V. V. Karasiev1,2,*, R. S. Jones3, S. B. Trickey2,†, and Frank E. Harris2,4

  • 1Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado 21827, Caracas 1020-A, Venezuela
  • 2Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida, Gainesville, Florida 32611, USA
  • 3Department of Physics, Loyola College in Maryland, 4501 N. Charles Street, Baltimore, Maryland 21210, USA
  • 4Department of Physics, University of Utah, Salt Lake City, Utah, 84112 USA

  • *vkarasev@qtp.ufl.edu
  • trickey@qtp.ufl.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 80, Iss. 24 — 15 December 2009

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×