Direct method for optimized effective potentials in density-functional theory.

Published

Journal Article

The conventional optimized effective potential method is based on a difficult-to-solve integral equation. In the new method, this potential is constructed as a sum of a fixed potential and a linear combination of basis functions. The energy derivatives with respect to the coefficients of the linear combination are obtained. This enables calculations by optimization methods. Accurate atomic and molecular calculations with Gaussian basis sets are presented for exact exchange functionals. This efficient and accurate method for the optimized effective potential should play an important role in the development and application of density functionals.

Full Text

Duke Authors

Cited Authors

  • Yang, W; Wu, Q

Published Date

  • September 16, 2002

Published In

Volume / Issue

  • 89 / 14

Start / End Page

  • 143002 -

PubMed ID

  • 12366042

Pubmed Central ID

  • 12366042

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/physrevlett.89.143002

Language

  • eng