ewald summation
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scholarly journals Fast Ewald summation for electrostatic potentials with arbitrary periodicity

2021 ◽  
Vol 154 (16) ◽  
pp. 164109
Author(s):  
D. S. Shamshirgar ◽  
J. Bagge ◽  
A.-K. Tornberg
Keyword(s):  
Electrostatic Potentials ◽  
Ewald Summation

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

scholarly journals The ENUF method—Ewald summation based on nonuniform fast Fourier transform: Implementation, parallelization, and application

2020 ◽  
Vol 41 (27) ◽  
pp. 2316-2335
Author(s):  
Sheng‐Chun Yang ◽  
Bin Li ◽  
You‐Liang Zhu ◽  
Aatto Laaksonen ◽  
Yong‐Lei Wang
Keyword(s):  
Fourier Transform ◽  
Fast Fourier Transform ◽  
Ewald Summation ◽  
Nonuniform Fast Fourier Transform

Modified 3D Ewald Summation for Slab Geometry at Constant Potential

2020 ◽  
Vol 124 (36) ◽  
pp. 7842-7848
Author(s):  
Matheus Girotto ◽  
Adriano Mesquita Alencar
Keyword(s):  
Ewald Summation ◽  
Slab Geometry ◽  
Constant Potential

An Exact Ewald Summation Method in Theory and Practice

2020 ◽  
Vol 124 (19) ◽  
pp. 3943-3946
Author(s):  
S. Stenberg ◽  
B. Stenqvist
Keyword(s):  
Summation Method ◽  
Theory And Practice ◽  
Ewald Summation
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