On "the complete basis set limit" and plane-wave methods in first-principles simulations of water

Details On "the complete basis set limit" and plane-wave methods in first-principles simulations of water On "the complete basis set limit" and plane-wave methods in first-principles simulations of water

2008-11-17

arxiv.org/abs/0811.2823v1

Physical Chemistry Chemical Physics 10, 4685-4687 (2008)

Physics

Condensed Matter

Statistical Mechanics

9 pages, 3 figures

Scientific paper

10.1039/b810017a

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.

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