Density-functional theory of the electronic structure of molecules.


Journal Article

Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments in the description of chemical reactivity.

Full Text

Duke Authors

Cited Authors

  • Parr, RG; Yang, W

Published Date

  • January 1995

Published In

Volume / Issue

  • 46 /

Start / End Page

  • 701 - 728

PubMed ID

  • 24341393

Pubmed Central ID

  • 24341393

Electronic International Standard Serial Number (EISSN)

  • 1545-1593

International Standard Serial Number (ISSN)

  • 0066-426X

Digital Object Identifier (DOI)

  • 10.1146/annurev.pc.46.100195.003413


  • eng