Density-functional theory calculations with correct long-range potentials

Published

Journal Article

A different technique for constructing asymptotically correct potentials was explored. This technique was first developed to determine the optimized effective potential in density-functional theory and produced excellent results. This paper uses a fixed referenced potential, namely the Fermi-Amaldi term, to account for the long-range behavior, and a linear combination of basis functions whose coefficients are determined through energy optimization.

Full Text

Duke Authors

Cited Authors

  • Wu, Q; Ayers, PW; Yang, W

Published Date

  • August 8, 2003

Published In

Volume / Issue

  • 119 / 6

Start / End Page

  • 2978 - 2990

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1590631

Citation Source

  • Scopus