Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection.

Published

Journal Article

We examine the development and investigate the performance of exchange-correlation functionals constructed from the adiabatic connection. Our method is based on a direct modeling of the adiabatic connection curve in the coupling-constant space and is very flexible in the models. Several different models are investigated in the construction of new families of exchange-correlation functionals. Also the performance of two of these models (MCY1 and MCY2) is investigated over a wider range of systems and properties, with comparison made to the performance of established functionals. Overall, the adiabatic functionals improve upon widely used hybrid and generalized gradient approximation functionals, particularly in correctly describing one-electron systems and reaction energy barriers.

Full Text

Duke Authors

Cited Authors

  • Cohen, AJ; Mori-Sánchez, P; Yang, W

Published Date

  • July 2007

Published In

Volume / Issue

  • 127 / 3

Start / End Page

  • 034101 -

PubMed ID

  • 17655425

Pubmed Central ID

  • 17655425

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.2749510

Language

  • eng