Nonlocal density functional calculations: Comparison of two implementation schemes

Journal Article (Journal Article)

We have carried out nonlocal density-functional calculations of bond dissociation and isomerization energies of several polyatomic molecules in two schemes. In the first scheme, the nonlocal energy functional is incorporated into the optimization of both the electronic and nuclear degrees of freedom. In the second scheme, the nonlocal energy functional is only included in a non-self-consistent fashion in which we just use the molecular geometry and electron density determined by the corresponding local density calculations. Our study reveals that the differences of the energies are very small between these two schemes. © 1993 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Lee, C; Fitzgerald, G; Yang, W

Published Date

  • January 1, 1993

Published In

Volume / Issue

  • 98 / 4

Start / End Page

  • 2971 - 2974

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.464125

Citation Source

  • Scopus