ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

High-Performance Computing in Materials Science (HPC)

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Green’s function enriched Poisson solver for electrostatics in many-particle systems

G. Sutmann.

Proceedings of the International Conference on Numerical Analysis and Applied Mathematics, AIP Publishing LLC, New York, 1738, 480092, (2016)

A highly accurate method is presented for the construction of the charge density for the solution of the Poisson equation in particle simulations. The method is based on an operator adjusted source term which can be shown to produce exact results up to numerical precision in the case of a large support of the charge distribution, therefore compensating the discretization error of finite difference schemes. This is achieved by balancing an exact representation of the known Green’s function of regularized electrostatic problem with a discretized representation of the Laplace operator. It is shown that the exact calculation of the potential is possible independent of the order of the finite difference scheme but the computational efficiency for higher order methods is found to be superior due to a faster convergence to the exact result as a function of the charge support.

Keyword(s): Operator theory, Partial differential equations, Finite difference methods, Electrostatics
DOI: 10.1063/1.4952328
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