A portable and flexible implementation of the Wang–Landau algorithm in order to determine the density of states

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dc.contributor.authorMoreno, F.
dc.contributor.authorDavis, S.
dc.contributor.authorPeralta, J.
dc.date.accessioned2022-04-21T19:58:33Z
dc.date.available2022-04-21T19:58:33Z
dc.date.issued2022-01
dc.descriptionIndexación: Scopus.es
dc.description.abstractIn this work we develop an implementation of the Wang–Landau algorithm Wang and Landau (2001) [4]arXiv e-prints. This algorithm allows us to find the density of states (DOS), a function that, for a given system, describes the proportion of states that have a certain energy. The implementation uses the Python and C++ languages for the algorithm itself, and it can take advantage of any library, such as the powerful LAMMPS library, for the computation of energy. Therefore, the resulting implementation is simple and flexible without sacrificing efficiency. This implementation also considers recent developments in the parallelization of the code for faster computation. We establish the soundness and effectiveness of our implementation by studying well-known systems such as the Ising model, the Lennard–Jones and EAM solids. We have found that our implementation can find the DOS with very good precision in a reasonable amount of time. Therefore, we are equipped with a very powerful and flexible implementation that can be easily used in order to study more realistic models of matter. Program summary: Program Title: Republica Wang–Landau (RWL) CPC Library link to program files: https://doi.org/10.17632/gcx9k8wnhh.1 Licensing provisions: GPLv3 Programming language: Python, C++ Nature of problem: An implementation of the WL algorithm that is flexible enough to be used for a large variety of systems. Solution method: This implementation separates the actual Wang–Landau code of the abstract implementation of the system. Therefore, any system can be attached as a walker—a Python class that represents the system.es
dc.description.urihttps://www.sciencedirect.com/science/article/pii/S0010465522000017?via%3Dihub
dc.identifier.citationComputer Physics Communications, Volume 274, May 2022, Article number 108283es
dc.identifier.doi10.1016/j.cpc.2022.108283
dc.identifier.issn0010-4655
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/22354
dc.language.isoenes
dc.publisherElsevier B.V.es
dc.rights.urihttps://www.elsevier.com/journals/computer-physics-communications/0010-4655/open-access-options
dc.subjectDensity of stateses
dc.subjectParallel computinges
dc.subjectPythones
dc.subjectSimulationes
dc.subjectWang–Landaues
dc.subjectFree Energyes
dc.subjectReplicases
dc.subjectChignolines
dc.titleA portable and flexible implementation of the Wang–Landau algorithm in order to determine the density of stateses
dc.typeArtículoes
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