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Generalized Moment Correction for Long-Ranged Electrostatics.

ABSTRACT: Describing long-ranged electrostatics using short-ranged pair potentials is appealing because the computational complexity scales linearly with the number of particles. The foundation of the approach presented here is to mimic the long-ranged medium response by cancelling electric multipoles within a small cutoff sphere. We propose a rigorous and formally exact new method that cancels up to infinitely many multipole moments and is free of operational damping parameters often required in existing theories. Using molecular dynamics simulations of water with and without added salt, we discuss radial distribution functions, Kirkwood-Buff integrals, dielectrics, diffusion coefficients, and angular correlations in relation to existing electrostatic models. We find that the proposed method is an efficient and accurate alternative for handling long-ranged electrostatics as compared to Ewald summation schemes. The methodology and proposed parameterization are applicable also for dipole-dipole interactions.

SUBMITTER: Stenqvist B

PROVIDER: S-EPMC7588037 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Generalized Moment Correction for Long-Ranged Electrostatics.

Stenqvist Björn B Aspelin Vidar V Lund Mikael M

Journal of chemical theory and computation 20200507 6

Describing long-ranged electrostatics using short-ranged pair potentials is appealing because the computational complexity scales linearly with the number of particles. The foundation of the approach presented here is to mimic the long-ranged medium response by cancelling electric multipoles within a small cutoff sphere. We propose a rigorous and formally exact new method that cancels up to <i>infinitely</i> many multipole moments and is free of operational damping parameters often required in e ...[more]

PMID: 32315176

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