Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructures
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Other documents of the author: Badía, José; Movilla, Jose L.; Climente, Juan I.; Castillo Catalán, María Isabel; Marqués-Andrés, Mercedes; Mayo, Rafael; Quintana-Orti, Enrique S.; Planelles, Josep
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7036
comunitat-uji-handle3:10234/8620
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http://dx.doi.org/10.1016/j.cpc.2010.10.021 |
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Title
Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructuresAuthor (s)
Date
2011-02Publisher
ElsevierISSN
0010-4655Bibliographic citation
Computer Physics Communications (February 2011) vol. 182, no. 2, 533–539Type
info:eu-repo/semantics/articlePublisher version
http://www.sciencedirect.com/science/article/pii/S0010465510004224Subject
Abstract
We present a Fortran library which can be used to solve large-scale dense linear systems, Ax=b. The library is based on the LU decomposition included in the parallel linear algebra library PLAPACK and on its out-of-core ... [+]
We present a Fortran library which can be used to solve large-scale dense linear systems, Ax=b. The library is based on the LU decomposition included in the parallel linear algebra library PLAPACK and on its out-of-core extension POOCLAPACK. The library is complemented with a code which calculates the self-polarization charges and self-energy potential of axially symmetric nanostructures, following an induced charge computation method. Illustrative calculations are provided for hybrid semiconductor–quasi-metal zero-dimensional nanostructures. In these systems, the numerical integration of the self-polarization equations requires using a very fine mesh. This translates into very large and dense linear systems, which we solve for ranks up to 3×105. It is shown that the self-energy potential on the semiconductor–metal interface has important effects on the electronic wavefunction. [-]
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© 2010 Elsevier B.V. All rights reserved
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