Empirical correction to density functional theory for van der Waals interactions

Journal Article (Journal Article)

Accounting of the van der Waals interactions in pratical molecular calculations with density functional theory was analyzed by an empirical method. The coefficients of C6 for pair interactions between carbon, nitrogen, and oxygen atoms were developed by the least-square fitting to the molecular coefficients obtained from the dipole oscillator strength distribution method. The empirical method with the damping function was showed to drop to zero smoothly, and provided a significant correction to both of the Becke's hybrid functional, the PW91 exchange and correlation functional.

Full Text

Duke Authors

Cited Authors

  • Wu, Q; Yang, W

Published Date

  • January 8, 2002

Published In

Volume / Issue

  • 116 / 2

Start / End Page

  • 515 - 524

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1424928

Citation Source

  • Scopus