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Parallelization of deMon2k: an overview

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Abstract

Parallelization of the source code of a program is nowadays an essential tool in order to improve the calculation speed, whereby different problems need different strategies. This article will describe how the different main parts of the program deMon2k have been parallelized over the last 2 decades. Additional, the efficiency of the parallelization will be presented.

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Authors and Affiliations

  1. Departamento de Química, Centro de Investigación y de Estudios Avanzados, Av. Instituto Politécnico Nacional 2508 Col. San Pedro Zacatenco, C.P. 07360, Mexico City, Mexico

    Gerald Geudtner

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  1. Gerald Geudtner
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Correspondence to Gerald Geudtner.

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Published as part of the special collection of articles “20th deMon Developers Workshop”.

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Geudtner, G. Parallelization of deMon2k: an overview. Theor Chem Acc 140, 87 (2021). https://doi.org/10.1007/s00214-021-02786-1

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