The particle-particle particle-mesh Ewald method for the treatment of long-range electrostatics under periodic boundary conditions is reviewed. The optimal Green’s function for exact (real-space differentiation), which differs from that for reciprocal-space differentiation, is given. Simple analytic formulas are given to determine the optimal Ewald screening parameter given a differentiation scheme, a real-space cutoff, a mesh spacing, and an assignment order. Simulations of liquid water are performed to examine the effect of the accuracy of the electrostatic forces on calculation of the static dielectric constant. A target dimensionless root-mean-square error of is sufficient to obtain a well-converged estimate of the dielectric constant.
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7 June 2008
Research Article|
June 06 2008
On mesh-based Ewald methods: Optimal parameters for two differentiation schemes
Harry A. Stern;
Harry A. Stern
a)
Department of Chemistry,
University of Rochester
, Rochester, New York 14607, USA
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Keith G. Calkins
Keith G. Calkins
b)
Department of Chemistry,
University of Rochester
, Rochester, New York 14607, USA
Search for other works by this author on:
Harry A. Stern
a)
Keith G. Calkins
b)
Department of Chemistry,
University of Rochester
, Rochester, New York 14607, USA
a)
Electronic mail: [email protected].
b)
Present address: Department of Mathematics, Andrews University, Berrien Springs, MI 49104. Electronic mail: [email protected].
J. Chem. Phys. 128, 214106 (2008)
Article history
Received:
March 31 2008
Accepted:
May 01 2008
Connected Content
A correction has been published:
Erratum: “On mesh-based Ewald methods: Optimal parameters for two differentiation schemes” [J. Chem. Phys. 128, 214106 (2008)]
Citation
Harry A. Stern, Keith G. Calkins; On mesh-based Ewald methods: Optimal parameters for two differentiation schemes. J. Chem. Phys. 7 June 2008; 128 (21): 214106. https://doi.org/10.1063/1.2932253
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