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

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.

9 pages, 3 figures

References in corpus (2)

• Towards an assessment of the accuracy of density functional theory for first principles simulations of water II
• Free energy of liquid water on the basis of quasi-chemical theory and ab initio molecular dynamics

Cited by in corpus (8)

• Perspective: How good is DFT for water?
• Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
• Cobalt-Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water II: Mechanism from First Principles
• Ab initio molecular dynamics calculations of ion hydration free energies
• Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
• Quasi-Chemical Theory for Anion Hydration and Specific Ion Effects: Cl${}^{-}$(aq) \emph{vs.} F${}^{-}$(aq)
• Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F${}^{-}$) Anion Hydration
• Effects of Nuclear Vibrations on the Energetics of Polythiophene: Quantized Energy Molecular Dynamics