Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

Fennell, Christopher J.; Gezelter, J. Daniel

doi:10.1063/1.2206581

Cited by 547 publications

(594 citation statements)

References 52 publications

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“…In this work, we have utilized the truncation-based summation approach initially proposed by Wolf et al in 1999 41 and further developed by Fennell and Gezelter in 2006. 42 A key development in the work by Fennell and Gezelter 42 was to ensure that the electrostatic force and potential are consistent with each other, while remaining continuous at the interatomic cut-off distance. In a recent study, Gdoutos et al have quantified the errors in using the traditional periodic Ewald summation approach for ZnO NWs.…”

Section: Structure and Simulation Detailsmentioning

confidence: 99%

Polar surface effects on the thermal conductivity of ZnO nanowires: a shell-like surface reconstruction-induced preserving mechanism

2013

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We perform molecular dynamics (MD) simulations to investigate the effect of polar surfaces on the thermal transport in zinc oxide (ZnO) nanowires. We find that the thermal conductivity in nanowires with free polar (0001) surfaces is much higher than in nanowires that have been stabilized with reduced charges on the polar (0001) surfaces, and also hexagonal nanowires without any transverse polar surfaces, where the reduced charge model has been proposed as a promising stabilization mechanism for the (0001) polar surfaces for ZnO nanowires. From normal mode analysis, we show that the higher thermal conductivity is due to a shell-like reconstruction that occurs for the free polar surfaces. This shell-like reconstruction suppresses twisting motion in the nanowires such that the bending phonon modes are not scattered by the other phonon modes, and leads to substantially higher thermal conductivity in the ZnO nanowire with free polar surfaces. Furthermore, the autocorrelation function of the normal mode coordinate is utilized to extract the phonon lifetime, which leads to a concise explanation for the higher thermal conductivity in ZnO nanowires with free polar surfaces. Our work demonstrates that ZnO nanowires without polar surfaces, which exhibit low thermal conductivity, are more promising candidates for thermoelectric applications than nanowires with polar surfaces (and also high thermal conductivity).

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Section: Structure and Simulation Detailsmentioning

confidence: 99%

Polar surface effects on the thermal conductivity of ZnO nanowires: a shell-like surface reconstruction-induced preserving mechanism

2013

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“…(4), as suggested in Ref. [39]. We have performed MD simulations with the BKS model (1) where we have approximated the 1/r Coulomb interaction term by the Wolf formula, Eq.…”

Section: B Truncation Using the Wolf Methodsmentioning

confidence: 99%

“…[19,20,39,44] and references therein). In these studies, screened Coulomb or Yukawa potentials have been considered as alternatives to the Wolf method presented above.…”

Section: Yukawa Screeningmentioning

confidence: 99%

“…In order to circumvent this problem, Wolf et al [37,38] have introduced a simple correction term in the truncated Coulomb sums that recovers the requirement of charge neutrality. The Wolf method [37,38,39] has been used in recent simulation studies, e.g. for quasitwo-dimensional geometries [40], in MC simulations [41], or for dipolar fluids [42].…”

Section: Introductionmentioning

confidence: 99%

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Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Carré

Berthier

Horbach

et al. 2007

The Journal of Chemical Physics

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We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance rc such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for rc ≈ 10Å. For lower values of rc, the long-range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method.

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“…28 Long-range Coulombic interactions were handled with the Wolf method. 23,29,30 It has been already shown that the Wolf method gives essentially the same results as the more usual Ewald sum method for pure water 30 and CKN, 23 with the advantage that the Wolf method allows for significant saving of computer time when simulating several thermodynamic states along the glass transition of the model.…”

Section: B Details Of the MD Simulationsmentioning

confidence: 79%

Polarization effects in molecular dynamics simulations of glass-formers Ca(NO3)2⋅nH2O, n=4, 6, and 8

Ribeiro

2010

The Journal of Chemical Physics

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Monte Carlo simulation strategies for computing the wetting properties of fluids at geometrically rough surfaces J. Chem. Phys. 135, 184702 (2011) Semi-bottom-up coarse graining of water based on microscopic simulations J. Chem. Phys. 135, 184101 (2011) Hydrophobic interactions in presence of osmolytes urea and trimethylamine-N-oxide J. Chem. Phys. 135, 174501 (2011) Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte J. Chem. Phys. 135, 164705 (2011) Additional information on J. Chem. Phys. Thermodynamics, equilibrium structure, and dynamics of glass-forming liquids Ca͑NO 3 ͒ 2 · nH 2 O, n = 4, 6, and 8, have been investigated by molecular dynamics ͑MD͒ simulations. A polarizable model was considered for H 2 O and NO 3 − on the basis of previous fluctuating charge models for pure water and the molten salt 2Ca͑NO 3 ͒ 2 · 3KNO 3 . Similar thermodynamic properties have been obtained with nonpolarizable and polarizable models. The glass transition temperature, T g , estimated from MD simulations was dependent on polarization, in particular the dependence of T g with electrolyte concentration. Significant polarization effects on equilibrium structure were observed in cation-cation, cation-anion, and water-water structures. Polarization increases the diffusion coefficient of H 2 O, but does not change significantly the diffusion coefficients of ions. Viscosity decreases upon inclusion of polarization, but the conductivity calculated with the polarizable model is smaller than the nonpolarizable model because polarization enhances anion-cation interactions.

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Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

Cited by 547 publications

References 52 publications

Polar surface effects on the thermal conductivity of ZnO nanowires: a shell-like surface reconstruction-induced preserving mechanism

Polar surface effects on the thermal conductivity of ZnO nanowires: a shell-like surface reconstruction-induced preserving mechanism

Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study

Polarization effects in molecular dynamics simulations of glass-formers Ca(NO3)2⋅nH2O, n=4, 6, and 8

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