Octopus: a tool for the application of time-dependent density functional theory
Autor(a) principal: | |
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Data de Publicação: | 2006 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/8208 https://doi.org/10.1002/pssb.200642067 |
Resumo: | 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) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Octopus: a tool for the application of time-dependent density functional theoryWe 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)2006-06-09info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/8208http://hdl.handle.net/10316/8208https://doi.org/10.1002/pssb.200642067engPhysica Status Solidi (b). 243:11 (2006) 2465-2488Castro, AlbertoAppel, HeikoOliveira, MicaelRozzi, Carlo A.Andrade, XavierLorenzen, FlorianMarques, M. A. L.Gross, E. K. U.Rubio, Angelinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-05-25T12:50:15Zoai:estudogeral.uc.pt:10316/8208Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:59:55.462607Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Octopus: a tool for the application of time-dependent density functional theory |
title |
Octopus: a tool for the application of time-dependent density functional theory |
spellingShingle |
Octopus: a tool for the application of time-dependent density functional theory Castro, Alberto |
title_short |
Octopus: a tool for the application of time-dependent density functional theory |
title_full |
Octopus: a tool for the application of time-dependent density functional theory |
title_fullStr |
Octopus: a tool for the application of time-dependent density functional theory |
title_full_unstemmed |
Octopus: a tool for the application of time-dependent density functional theory |
title_sort |
Octopus: a tool for the application of time-dependent density functional theory |
author |
Castro, Alberto |
author_facet |
Castro, Alberto Appel, Heiko Oliveira, Micael Rozzi, Carlo A. Andrade, Xavier Lorenzen, Florian Marques, M. A. L. Gross, E. K. U. Rubio, Angel |
author_role |
author |
author2 |
Appel, Heiko Oliveira, Micael Rozzi, Carlo A. Andrade, Xavier Lorenzen, Florian Marques, M. A. L. Gross, E. K. U. Rubio, Angel |
author2_role |
author author author author author author author author |
dc.contributor.author.fl_str_mv |
Castro, Alberto Appel, Heiko Oliveira, Micael Rozzi, Carlo A. Andrade, Xavier Lorenzen, Florian Marques, M. A. L. Gross, E. K. U. Rubio, Angel |
description |
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) |
publishDate |
2006 |
dc.date.none.fl_str_mv |
2006-06-09 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/8208 http://hdl.handle.net/10316/8208 https://doi.org/10.1002/pssb.200642067 |
url |
http://hdl.handle.net/10316/8208 https://doi.org/10.1002/pssb.200642067 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Physica Status Solidi (b). 243:11 (2006) 2465-2488 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799133889469349888 |