Efficient solution of Poisson's equation with free boundary conditions

Genovese, Luigi and Deutsch, Thierry and Neelov, Alexey and Goedecker, Stefan and Beylkin, Gregory. (2006) Efficient solution of Poisson's equation with free boundary conditions. Journal of Chemical Physics, 125 (7). 074105.

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Official URL: https://edoc.unibas.ch/76354/

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Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a fast Fourier method, we obtain highly accurate electrostatic potentials for free boundary conditions at the cost of O(N log N) operations, where N is the number of grid points. Thus, with our approach, free boundary conditions are treated as efficiently as the periodic conditions via plane wave methods. (c) 2006 American Institute of Physics.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:21 Apr 2020 09:28
Deposited On:21 Apr 2020 09:28

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