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

Susan B. Rempe; Thomas R. Mattsson; K. Leung

doi:10.1039/b810017a

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

Susan B. Rempe
, Thomas R. Mattsson
, K. Leung

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

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. © the Owner Societies.

Original language	English
Pages (from-to)	4685-4687
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	10
Issue number	32
DOIs	https://doi.org/10.1039/b810017a
State	Published - Aug 19 2008
Externally published	Yes

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title = "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. {\textcopyright} the Owner Societies.",

author = "Rempe, \{Susan B.\} and Mattsson, \{Thomas R.\} and K. Leung",

year = "2008",

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doi = "10.1039/b810017a",

language = "English",

volume = "10",

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journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

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AU - Rempe, Susan B.

AU - Mattsson, Thomas R.

AU - Leung, K.

PY - 2008/8/19

Y1 - 2008/8/19

N2 - 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. © the Owner Societies.

AB - 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. © the Owner Societies.

UR - https://www.scopus.com/pages/publications/49349088739

U2 - 10.1039/b810017a

DO - 10.1039/b810017a

M3 - Article

SN - 1463-9076

VL - 10

SP - 4685

EP - 4687

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 32

ER -

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

Abstract

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