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octopus: a tool for the application of time-dependent density functional theory (Articolo in rivista)

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octopus: a tool for the application of time-dependent density functional theory (Articolo in rivista) (literal)

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Castro, A; Appel, H; Oliveira, M; Rozzi, CA; Andrade, X; Lorenzen, F; Marques, MAL; Gross, EKU; Rubio, A (2006)
octopus: a tool for the application of time-dependent density functional theory
in Physica status solidi. B, Basic research
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

Castro, A; Appel, H; Oliveira, M; Rozzi, CA; Andrade, X; Lorenzen, F; Marques, MAL; Gross, EKU; Rubio, A (literal)

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Free Univ Berlin, Fachbereich Phys, Inst Theoret Phys, D-14195 Berlin, Germany; Univ Coimbra, Dept Fis, P-3004516 Coimbra, Portugal; CNR, INFM, Natl Res Ctr NanoStruct & BioSyst Surfaces, I-41100 Modena, Italy; Ecole Polytech, Solides Irradies Lab, F-91128 Palaiseau, France; UPV, EHU, Dept Fis Mat, Fac Ciencias Quim,Ctr Mixto CSIC, San Sebastian 20018, Spain; Donostia Int Phys Ctr, San Sebastian 20018, Spain (literal)

Titolo

octopus: a tool for the application of time-dependent density functional theory (literal)

Abstract

We report on the background, current status, and current lines of development of the octopus project. This program materializes the main equations of density-functional theory in the ground state, and of time-dependent density-functional theory for dynamical effects. The focus is nowadays placed on the optical (i.e. electronic) linear response properties of nanostructures and biomolecules, and on the non-linear response to high-intensity fields of finite systems, with particular attention to the coupled ionic-electronic motion (i.e. photo-chemical processes). In addition, we are currently extending the code to the treatment of periodic systems (both to one-dimensional chains, two-dimensional slabs, or fully periodic solids), magnetic properties (ground state properties and excitations), and to the field of quantum-mechanical transport or 'molecular electronics.' In this communication, we concentrate on the development of the methodology: we review the essential numerical schemes used in the code, and report on the most recent implementations, with special attention to the introduction of adaptive coordinates, to the extension of our real-space technique to tackle periodic systems, and on large-scale parallelization. More information on the code, as well as the code itself, can be found at http://www.tddft.org/programs/octopus/. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. (literal)

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