A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities


Journal Article

A direct optimization method for carrying out the computation of implicit density functionals from given electron densities was developed. The analytic first and second derivatives of the vibrational functional with respect to the linear basis set expansion coefficients and also the nonlinear parameters in the basis set were derived. The accuracy and the efficiency of the method were demonstrated in the case of the Kohn-Sham kinetic energies, HOMO energies, and exchange-correlation potentials.

Full Text

Duke Authors

Cited Authors

  • Wu, Q; Yang, W

Published Date

  • February 8, 2003

Published In

Volume / Issue

  • 118 / 6

Start / End Page

  • 2498 - 2509

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1535422

Citation Source

  • Scopus