Issue 32, 2008
From the journal:

Physical Chemistry Chemical Physics

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

Susan B. Rempe,*a   Thomas R. Mattssona  and  K. Leunga  

* Corresponding authors

a Sandia National Laboratories, MS 0895, Albuquerque, NM, USA
E-mail: slrempe@sandia.gov

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.

Graphical abstract: On “the complete basis set limit” and plane-wave methods in first-principles simulations of water

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Article information

DOI
https://doi.org/10.1039/B810017A
Article type
Communication
Submitted
12 Jun 2008
Accepted
11 Jul 2008
First published
23 Jul 2008

Phys. Chem. Chem. Phys., 2008,10, 4685-4687

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

S. B. Rempe, T. R. Mattsson and K. Leung, Phys. Chem. Chem. Phys., 2008, 10, 4685 DOI: 10.1039/B810017A

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