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We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance—in terms of both numerical complexity and accuracy—of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelizable routines have been implemented in a first‐principle simulation code (Octopus) to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work. © 2013 Wiley Periodicals, Inc.
Conjugate gradients, Linear scaling, Parallelization, Hartree potential, FOS: Physical sciences, Parallel fast fourier transform, Multigrid, Computational Physics (physics.comp-ph), Interpolating scaling functions, Fast multipole method, Chemistry, Quantum Theory, Computer Simulation, Poisson solver, Poisson Distribution, Charge density, Physics - Computational Physics, Algorithms
Conjugate gradients, Linear scaling, Parallelization, Hartree potential, FOS: Physical sciences, Parallel fast fourier transform, Multigrid, Computational Physics (physics.comp-ph), Interpolating scaling functions, Fast multipole method, Chemistry, Quantum Theory, Computer Simulation, Poisson solver, Poisson Distribution, Charge density, Physics - Computational Physics, Algorithms
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