On "the complete basis set limit" and plane-wave methods in first-principles simulations of water
Statistical Mechanics
2019-03-27 v1 Soft Condensed Matter
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.
Cite
@article{arxiv.0811.2823,
title = {On "the complete basis set limit" and plane-wave methods in first-principles simulations of water},
author = {Susan B. Rempe and Thomas R. Mattsson and Kevin Leung},
journal= {arXiv preprint arXiv:0811.2823},
year = {2019}
}
Comments
9 pages, 3 figures