CLAYFF

forcefield id: 1

added on 2015-09-14 09:26:11 by admin


name
CLAYFF

authors
R. T. Cygan, J. J. Liang, and A. G. Kalinichev

description

The CLAYFF force field is a partial charge model where the ions in the solid phases have charges which are only a fraction of their formal charge. The partial charges of the ions in the solid phase are assigned according to the Mulliken charge of electronic densities calculated by density functional theory (DFT). This description has been shown to give very good results for bulk structures of clays or titanium oxide.


versions
  • [not yet implemented]
variants
  • none
referring
  • none

potential terms
elements
  • none
implementations

references
files


OpenKIM link
None

NIST link
None

calculations