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Title

octopus: a first-principles tool for excited electron–ion dynamics

AuthorsMarques, Miguel A. L.; Castro, Alberto; Bertsch, George F.; Rubio, Angel
KeywordsElectronic structure
Time-dependent
Density-functional theory
Non-linear optics
Issue DateMar-2003
PublisherElsevier
CitationComputer Physics Communications 151(1): 60-78 (2003)
AbstractWe 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.
Publisher version (URL)http://dx.doi.org/10.1016/S0010-4655(02)00686-0
URIhttp://hdl.handle.net/10261/98449
DOI10.1016/S0010-4655(02)00686-0
ISSN0010-4655
Appears in Collections:(CFM) Artículos
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