Ewald sum: Difference between revisions
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The '''Ewald sum''' technique, of a classical origin (Ref. 1) is widely used in order to simulate systems with | |||
[[long range interactions]] (typically, [[Electrostatics |electrostatic interactions]]). Its aim is the computation of the interaction of a system with [[boundary conditions |periodic boundary conditions]] with all its replicas. This is accomplished by the introduction of fictitious "charge clouds" that shield the charges. The interaction is then divided into a shielded part, which may be evaluated by the usual means, and a part that cancels the introduction of the clouds, which is evaluated in [[Fourier_analysis | Fourier space]]. | [[long range interactions]] (typically, [[Electrostatics |electrostatic interactions]]). Its aim is the computation of the interaction of a system with [[boundary conditions |periodic boundary conditions]] with all its replicas. This is accomplished by the introduction of fictitious "charge clouds" that shield the charges. The interaction is then divided into a shielded part, which may be evaluated by the usual means, and a part that cancels the introduction of the clouds, which is evaluated in [[Fourier_analysis | Fourier space]]. | ||
==Particle mesh== | ==Particle mesh== | ||
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#[http://dx.doi.org/10.1016/0010-4655(95)00058-N Paul E. Smith and B. Montgomery Pettitt "Efficient Ewald electrostatic calculations for large systems", Computer Physics Communications '''91''' pp. 339-344 (1995)] | #[http://dx.doi.org/10.1016/0010-4655(95)00058-N Paul E. Smith and B. Montgomery Pettitt "Efficient Ewald electrostatic calculations for large systems", Computer Physics Communications '''91''' pp. 339-344 (1995)] | ||
#[http://dx.doi.org/10.1063/1.2206581 Christopher J. Fennell and J. Daniel Gezelter "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics", Journal of Chemical Physics '''124''' 234104 (2006)] | #[http://dx.doi.org/10.1063/1.2206581 Christopher J. Fennell and J. Daniel Gezelter "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics", Journal of Chemical Physics '''124''' 234104 (2006)] | ||
==External resources== | |||
*[ftp://ftp.dl.ac.uk/ccp5/ALLEN_TILDESLEY/F.22 Routines to perform the Ewald sum] sample FORTRAN computer code from the book [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)]. | |||
[[category: Computer simulation techniques]] | [[category: Computer simulation techniques]] | ||
[[category: electrostatics]] | [[category: electrostatics]] | ||
Revision as of 19:35, 8 February 2009
The Ewald sum technique, of a classical origin (Ref. 1) is widely used in order to simulate systems with long range interactions (typically, electrostatic interactions). Its aim is the computation of the interaction of a system with periodic boundary conditions with all its replicas. This is accomplished by the introduction of fictitious "charge clouds" that shield the charges. The interaction is then divided into a shielded part, which may be evaluated by the usual means, and a part that cancels the introduction of the clouds, which is evaluated in Fourier space.
Particle mesh
Smooth particle mesh
Related pages
References
- Paul Ewald "Die Berechnung Optischer und Electrostatischer Gitterpotentiale", Annalen der Physik 64 pp. 253-287 (1921)
- S. G. Brush, H. L. Sahlin and E. Teller "Monte Carlo Study of a One-Component Plasma. I", Journal of Chemical Physics 45 pp. 2102- (1966)
- S. W. de Leeuw, J. W. Perram and E. R. Smith "Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences 373 pp. 27-56 (1980)
- S. W. de Leeuw, J. W. Perram and E. R. Smith "Simulation of Electrostatic Systems in Periodic Boundary Conditions. II. Equivalence of Boundary Conditions", Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences 373 pp. 57-66 (1980)
- W. Smith; D. Fincham "The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions", Molecular Simulation 10 pp. 67-71 (1993)
- Paul E. Smith and B. Montgomery Pettitt "Efficient Ewald electrostatic calculations for large systems", Computer Physics Communications 91 pp. 339-344 (1995)
- Christopher J. Fennell and J. Daniel Gezelter "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics", Journal of Chemical Physics 124 234104 (2006)
External resources
- Routines to perform the Ewald sum sample FORTRAN computer code from the book M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989).