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

TL;DR

This paper confirms that plane-wave basis sets in first-principles molecular dynamics reliably converge water structure measurements, specifically the oxygen-oxygen radial distribution peak, with respect to basis energy cutoffs.

Contribution

It demonstrates the convergence of water structure properties in ab initio simulations using plane-wave methods, validating their reliability.

Findings

Water structure converges with basis cutoff energy

Plane-wave methods reliably reproduce radial distribution functions

Validation of plane-wave approach for water simulations

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.