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http://hdl.handle.net/10261/98449
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Marques, Miguel A. L. | - |
dc.contributor.author | Castro, Alberto | - |
dc.contributor.author | Bertsch, George F. | - |
dc.contributor.author | Rubio, Angel | - |
dc.date.accessioned | 2014-06-17T07:59:10Z | - |
dc.date.available | 2014-06-17T07:59:10Z | - |
dc.date.issued | 2003-03 | - |
dc.identifier.citation | Computer Physics Communications 151(1): 60-78 (2003) | es_ES |
dc.identifier.issn | 0010-4655 | - |
dc.identifier.uri | http://hdl.handle.net/10261/98449 | - |
dc.description.abstract | We present a computer package aimed at the simulation of the electron–ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn–Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real space, and the simulations are performed in real time. Although not optimized for that purpose, the program is also able to obtain static properties like ground-state geometries, or static polarizabilities. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots. | es_ES |
dc.description.sponsorship | This work was partially supported by the RTN program of the European Union NANOPHASE (contract HPRN-CT-2000-00167), DGESIC (PB98-0345) and JCyL (VA28/99). G.B. acknowledges support by the U.S. Department of Energy under Contract No. E-FG-06-90ER-41132. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation.isversionof | Preprint | es_ES |
dc.rights | openAccess | es_ES |
dc.subject | Electronic structure | es_ES |
dc.subject | Time-dependent | es_ES |
dc.subject | Density functional theory | es_ES |
dc.subject | Non-linear optics | es_ES |
dc.title | octopus: a first-principles tool for excited electron–ion dynamics | es_ES |
dc.type | artículo | es_ES |
dc.identifier.doi | 10.1016/S0010-4655(02)00686-0 | - |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1016/S0010-4655(02)00686-0 | es_ES |
dc.relation.csic | Sí | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
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octopus a first principles.pdf | 397,05 kB | Adobe PDF | Visualizar/Abrir |
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