<I>octopus:</I> a tool for the application of time-dependent density functional theory Export

@article{citeulike:3517893, 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 ldquomolecular electronics.rdquo 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 . ({\copyright} 2006 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim)}, address = {Institut f\"{u}r Theoretische Physik, Fachbereich Physik, Freie Universit\"{a}t Berlin, 14195 Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); Departamento de F\'{\i}sica, Universidade de Coimbra, Rua Larga, 3004-516 Coimbra, Portugal; CNR-INFM National Research Center on nanoStructures and bioSystems at Surfaces (S3), Via Campi 213A, 41100 Modena, Italy; Laboratoire des Solides Irradi\'{e}s, \'{E}cole Polytechnique, 91128 Palaiseau, France; Departamento de F\'{\i}sica de Materiales, Facultad de Ciencias Qu\'{\i}micas (UPV/EHU), Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, San Sebasti\'{a}n 20018, Spain}, author = {Castro, Alberto and Appel, Heiko and Oliveira, Micael and Rozzi, Carlo A. and Andrade, Xavier and Lorenzen, Florian and Marques, M. A. L. and Gross, E. K. U. and Rubio, Angel}, citeulike-article-id = {3517893}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/pssb.200642067}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/112650991/ABSTRACT}, doi = {10.1002/pssb.200642067}, journal = {physica status solidi (b)}, keywords = {comparison-ib-mx, hpc-app, octopus}, number = {11}, pages = {2465--2488}, posted-at = {2008-11-15 01:08:43}, priority = {2}, title = {<I>octopus:</I> a tool for the application of time-dependent density functional theory}, url = {http://dx.doi.org/10.1002/pssb.200642067}, volume = {243}, year = {2006} }

TY - JOUR ID - citeulike:3517893 L3 - citeulike-article-id:3517893 N2 - 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 ldquomolecular electronics.rdquo 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 . (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) IS - 11 JF - physica status solidi (b) AD - Institut für Theoretische Physik, Fachbereich Physik, Freie Universität Berlin, 14195 Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); Departamento de Física, Universidade de Coimbra, Rua Larga, 3004-516 Coimbra, Portugal; CNR-INFM National Research Center on nanoStructures and bioSystems at Surfaces (S3), Via Campi 213A, 41100 Modena, Italy; Laboratoire des Solides Irradiés, École Polytechnique, 91128 Palaiseau, France; Departamento de Física de Materiales, Facultad de Ciencias Químicas (UPV/EHU), Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, San Sebastián 20018, Spain EP - 2488 TI - <I>octopus:</I> a tool for the application of time-dependent density functional theory VL - 243 SP - 2465 KW - comparison-ib-mx KW - hpc-app KW - octopus AU - Castro, Alberto AU - Appel, Heiko AU - Oliveira, Micael AU - Rozzi, Carlo AU - Andrade, Xavier AU - Lorenzen, Florian AU - Marques, MAL AU - Gross, EKU AU - Rubio, Angel PY - 2006/// UR - http://dx.doi.org/10.1002/pssb.200642067 ER -