An integral equation approach to calculate electrostatic interactions in many-body dielectric systems
| Autor: | Benjamin Stamm, Anthony J. Stace, Eric B. Lindgren, Yvon Maday, E Polack, Elena Besley |
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| Rok vydání: | 2018 |
| Předmět: |
Physics
Numerical Analysis Physics and Astronomy (miscellaneous) Applied Mathematics Fast multipole method Numerical analysis Mathematical analysis Spherical harmonics 02 engineering and technology Dielectric 010402 general chemistry 021001 nanoscience & nanotechnology Electrostatics 01 natural sciences Integral equation 0104 chemical sciences Computer Science Applications Computational Mathematics Position (vector) Modeling and Simulation 0210 nano-technology Galerkin method |
| Zdroj: | Journal of Computational Physics. 371:712-731 |
| ISSN: | 0021-9991 |
| DOI: | 10.1016/j.jcp.2018.06.015 |
| Popis: | In this article, a numerical method to compute the electrostatic interaction energy and forces between many dielectric particles is presented. The computational method is based on a Galerkin approximation of an integral equation formulation, which is sufficiently general, as it is able to treat systems embedded in a homogeneous dielectric medium containing an arbitrary number of spherical particles of arbitrary size, charge, dielectric constant and position in the three-dimensional space. The algorithmic complexity is linear scaling with respect to the number of particles for the computation of the energy which has been achieved through the use of a modified fast multipole method. The method scales with the third power of the degree of spherical harmonics used in the underlying expansions, for general three-dimensional particle configurations. Several simple numerical examples illustrate the capabilities of the model, and the influence of mutual polarization between particles in an electrostatic interaction is discussed. |
| Databáze: | OpenAIRE |
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