On "the complete basis set limit" and plane-wave methods in first-principles simulations of water |
| |
| Authors: | Rempe Susan B Mattsson Thomas R Leung K |
| |
| Affiliation: | Sandia National Laboratories, Albuquerque, NM 87185, USA. slrempe@sandia.gov |
| |
| Abstract: | ![]()
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. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
