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Título

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

AutorAndrade, Xavier; Strubbe, David A.; Giovannini, U. de; Larsen, Ask Hjorth; Oliveira, Micael J. T.; Alberdi-Rodríguez, Joseba; Varas, Alejandro; Theophilou, Iris; Helbig, N. ; Verstraete, Matthieu J. ; Stella, Lorenzo; Nogueira, Fernando; Aspuru-Guzik, Alán; Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel
Fecha de publicación2015
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 17(47): 31371-31396 (2015)
ResumenReal-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized on a grid, combined with competitive numerical performance and great potential for parallelization. These properties constitute a great advantage at the time of implementing and testing new physical models. Based on our experience with the Octopus code, in this article we discuss how the real-space approach has allowed for the recent development of new ideas for the simulation of electronic systems. Among these applications are approaches to calculate response properties, modeling of photoemission, optimal control of quantum systems, simulation of plasmonic systems, and the exact solution of the Schrödinger equation for low-dimensionality systems.
DescripciónThis Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Versión del editorhttp://dx.doi.org/10.1039/C5CP00351B
URIhttp://hdl.handle.net/10261/136621
DOI10.1039/C5CP00351B
Identificadoresdoi: 10.1039/C5CP00351B
issn: 1463-9076
e-issn: 1463-9084
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