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arXiv · 0811.2823

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

Susan B. Rempe·Thomas R. Mattsson·Kevin Leung
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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.

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Susan B. Rempe, Thomas R. Mattsson, Kevin Leung. 2008-11-17. On "the complete basis set limit" and plane-wave methods in first-principles simulations of water. https://doi.org/10.1039/b810017a

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