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Application of Ewald summations to long-range dispersion forces
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10.1063/1.2770730
/content/aip/journal/jcp/127/14/10.1063/1.2770730
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2770730

Figures

Image of FIG. 1.
FIG. 1.

Snapshot of a 16 000 atom monomeric Lennard-Jones fluid at coexistence with cutoff at shown in the plane.

Image of FIG. 2.
FIG. 2.

Temperature dependence of the surface tension for a monomeric Lennard-Jones fluid at coexistence with cutoff (square), (triangle), (diamond), and Ewald summation crossover (star; overlaps with cutoff data). Lines are added as a guide to the eye. Reported surface tensions calculated using a cutoff include tail corrections.

Image of FIG. 3.
FIG. 3.

Density profiles of a monomeric Lennard-Jones fluid at coexistence with cutoff (dashed) and Ewald summation crossover (solid) at (a) and (b) .

Tables

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Table I.

Interfacial properties of Lennard-Jones fluid. Digits between parentheses indicate the uncertainty in the last significant figure.

Generic image for table
Table II.

Interfacial properties of SPC/E water.

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Table III.

Running times for LJ simulations with cutoffs vs Ewald summations.

Generic image for table
Table IV.

Running times (ms per time step) for water simulations at using PPPM and Ewald summation for 6600 atoms on four processors.

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/content/aip/journal/jcp/127/14/10.1063/1.2770730
2007-10-11
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Application of Ewald summations to long-range dispersion forces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2770730
10.1063/1.2770730
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