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Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructures
dc.contributor.author | Badía, José | |
dc.contributor.author | Movilla, Jose L. | |
dc.contributor.author | Climente, Juan I. | |
dc.contributor.author | Castillo Catalán, María Isabel | |
dc.contributor.author | Marqués-Andrés, Mercedes | |
dc.contributor.author | Mayo, Rafael | |
dc.contributor.author | Quintana-Orti, Enrique S. | |
dc.contributor.author | Planelles, Josep | |
dc.date.accessioned | 2012-09-17T07:13:34Z | |
dc.date.available | 2012-09-17T07:13:34Z | |
dc.date.issued | 2011-02 | |
dc.identifier.citation | Computer Physics Communications (February 2011) vol. 182, no. 2, 533–539 | ca_CA |
dc.identifier.issn | 0010-4655 | |
dc.identifier.uri | http://hdl.handle.net/10234/47264 | |
dc.description.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 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. | ca_CA |
dc.description.sponsorShip | Support from MCINN project CTQ2008-03344, CICYT project TIN2008-06570-C04-01, UJI-Bancaixa projectP1-1A2009-03, FEDER and Cineca Calcolo Parallelo 2010 are gratefully acknowledged. J.I.C. acknowledges the support from the Ramon y Cajal program | ca_CA |
dc.format.extent | 7 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Elsevier | ca_CA |
dc.rights | © 2010 Elsevier B.V. All rights reserved | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
dc.subject | LU decomposition | ca_CA |
dc.subject | Out-of-core | ca_CA |
dc.subject | Dielectric confinement | ca_CA |
dc.subject | Self-energy | ca_CA |
dc.title | Large-scale linear system solver using secondary storage: self-energy in hybrid nanostructures | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1016/j.cpc.2010.10.021 | |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
dc.relation.publisherVersion | http://www.sciencedirect.com/science/article/pii/S0010465510004224 | ca_CA |
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