On "the complete basis set limit" and plane-wave methods in first-principles simulations of water.
Water structure, measured by the height of the first peak in oxygen-oxygen radial distributions, is converged with respect to plane-wave basis energy cutoffs for ab initio molecular dynamics simulations, confirming the reliability of plane-wave methods.
Rempe
Susan B
SB
Sandia National Laboratories, Albuquerque, NM 87185, USA. slrempe@sandia.gov
Mattsson
Thomas R
TR
Leung
K
K