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Parallel finite element density functional computations exploiting grid refinement and subspace recycling

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Parallel finite element density functional computations exploiting grid refinement and subspace recycling

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Young, TD.; Romero Alcalde, E.; Román Moltó, JE. (2013). Parallel finite element density functional computations exploiting grid refinement and subspace recycling. Computer Physics Communications. 184(1):66-72. doi:10.1016/j.cpc.2012.08.011

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Title: Parallel finite element density functional computations exploiting grid refinement and subspace recycling
Author: Young, T. D. Romero Alcalde, Eloy Román Moltó, José Enrique
UPV Unit: Universitat Politècnica de València. Instituto de Instrumentación para Imagen Molecular - Institut d'Instrumentació per a Imatge Molecular
Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació
Issued date:
Abstract:
In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) h¿adaptive grid refinement techniques that reduce the total number of ...[+]
Subjects: Density functional theory , Finite element discretization , Grid refinement , Large-scale eigenvalue problem , Message-passing parallelization
Copyrigths: Reserva de todos los derechos
Source:
Computer Physics Communications. (issn: 0010-4655 )
DOI: 10.1016/j.cpc.2012.08.011
Publisher:
Elsevier
Publisher version: http://dx.doi.org/10.1016/j.cpc.2012.08.011
Thanks:
The anonymous referees whose comments improved the presentation of this work are gratefully acknowledged. The work was supported by the Polish Ministry of Science and Higher Education N N519402837 and by the Spanish Ministry ...[+]
Type: Artículo

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