Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructures
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Altres documents de l'autoria: 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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http://dx.doi.org/10.1016/j.cpc.2010.10.021 |
Metadades
Títol
Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructuresAutoria
Data de publicació
2011-02Editor
ElsevierISSN
0010-4655Cita bibliogràfica
Computer Physics Communications (February 2011) vol. 182, no. 2, 533–539Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://www.sciencedirect.com/science/article/pii/S0010465510004224Paraules clau / Matèries
Resum
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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