CPMD: Difference between revisions
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Carl McBride (talk | contribs) m (A little more detail.) |
Carl McBride (talk | contribs) m (Added two publications.) |
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[http://www.cpmd.org/ Carr-Parrinello | [http://www.cpmd.org/ CPMD] (Carr-Parrinello molecular dynamics) is a parallelized plane wave/pseudopotential implementation of | ||
[[density-functional theory]], particularly designed for ''ab-initio'' | [[density-functional theory]], particularly designed for [[Ab initio molecular dynamics |''ab-initio'' molecular dynamics]]. | ||
CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations. | CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations. | ||
==References== | ==References== | ||
*[http://dx.doi.org/10.1016/S0167-8191(00)00014-4 Wanda Andreoni and Alessandro Curioni "New advances in chemistry and materials science with CPMD and parallel computing", Parallel Computing '''26''' pp. 819-842 (2000)] | |||
*[http://dx.doi.org/10.1016/j.parco.2004.12.004 Jürg Hutter and Alessandro Curioni "Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code", Parallel Computing '''31''' pp. 1-17 (2005)] | |||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] | ||
Revision as of 16:35, 3 February 2010
CPMD (Carr-Parrinello molecular dynamics) is a parallelized plane wave/pseudopotential implementation of density-functional theory, particularly designed for ab-initio molecular dynamics. CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations.
References
- Wanda Andreoni and Alessandro Curioni "New advances in chemistry and materials science with CPMD and parallel computing", Parallel Computing 26 pp. 819-842 (2000)
- Jürg Hutter and Alessandro Curioni "Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code", Parallel Computing 31 pp. 1-17 (2005)