Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Real-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 a...
| Main Authors: | , , , , , , , , , , , , , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Published: |
Royal Society of Chemistry (RSC)
2018
|
| Online Access: | http://hdl.handle.net/1721.1/117777 https://orcid.org/0000-0003-2426-5532 |
| _version_ | 1811080738898968576 |
|---|---|
| author | Andrade, Xavier De Giovannini, Umberto Larsen, Ask Hjorth Oliveira, Micael J. T. Alberdi-Rodriguez, Joseba Varas, Alejandro Theophilou, Iris Helbig, Nicole Verstraete, Matthieu J. Stella, Lorenzo Nogueira, Fernando Aspuru-Guzik, Alán Castro, Alberto Marques, Miguel A. L. Rubio, Angel Strubbe, David Alan |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Andrade, Xavier De Giovannini, Umberto Larsen, Ask Hjorth Oliveira, Micael J. T. Alberdi-Rodriguez, Joseba Varas, Alejandro Theophilou, Iris Helbig, Nicole Verstraete, Matthieu J. Stella, Lorenzo Nogueira, Fernando Aspuru-Guzik, Alán Castro, Alberto Marques, Miguel A. L. Rubio, Angel Strubbe, David Alan |
| author_sort | Andrade, Xavier |
| collection | MIT |
| description | Real-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. |
| first_indexed | 2024-09-23T11:35:59Z |
| format | Article |
| id | mit-1721.1/117777 |
| institution | Massachusetts Institute of Technology |
| last_indexed | 2024-09-23T11:35:59Z |
| publishDate | 2018 |
| publisher | Royal Society of Chemistry (RSC) |
| record_format | dspace |
| spelling | mit-1721.1/1177772022-10-01T04:44:52Z Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems Andrade, Xavier De Giovannini, Umberto Larsen, Ask Hjorth Oliveira, Micael J. T. Alberdi-Rodriguez, Joseba Varas, Alejandro Theophilou, Iris Helbig, Nicole Verstraete, Matthieu J. Stella, Lorenzo Nogueira, Fernando Aspuru-Guzik, Alán Castro, Alberto Marques, Miguel A. L. Rubio, Angel Strubbe, David Alan Massachusetts Institute of Technology. Department of Materials Science and Engineering Strubbe, David Alan Real-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. United States. Defense Advanced Research Projects Agency (Grant DE-AR0000180) 2018-09-17T14:45:03Z 2018-09-17T14:45:03Z 2015-02 2015-01 2018-09-17T12:16:12Z Article http://purl.org/eprint/type/JournalArticle 1463-9076 1463-9084 http://hdl.handle.net/1721.1/117777 Andrade, Xavier et al. “Real-Space Grids and the Octopus Code as Tools for the Development of New Simulation Approaches for Electronic Systems.” Physical Chemistry Chemical Physics 17, 47 (February 2015): 31371–31396 © 2015 Royal Society of Chemistry https://orcid.org/0000-0003-2426-5532 http://dx.doi.org/10.1039/C5CP00351B Physical Chemistry Chemical Physics Creative Commons Attribution 3.0 Unported license http://creativecommons.org/licenses/by/3.0/ application/pdf Royal Society of Chemistry (RSC) Royal Society of Chemistry |
| spellingShingle | Andrade, Xavier De Giovannini, Umberto Larsen, Ask Hjorth Oliveira, Micael J. T. Alberdi-Rodriguez, Joseba Varas, Alejandro Theophilou, Iris Helbig, Nicole Verstraete, Matthieu J. Stella, Lorenzo Nogueira, Fernando Aspuru-Guzik, Alán Castro, Alberto Marques, Miguel A. L. Rubio, Angel Strubbe, David Alan Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| title | Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| title_full | Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| title_fullStr | Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| title_full_unstemmed | Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| title_short | Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems |
| title_sort | real space grids and the octopus code as tools for the development of new simulation approaches for electronic systems |
| url | http://hdl.handle.net/1721.1/117777 https://orcid.org/0000-0003-2426-5532 |
| work_keys_str_mv | AT andradexavier realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT degiovanniniumberto realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT larsenaskhjorth realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT oliveiramicaeljt realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT alberdirodriguezjoseba realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT varasalejandro realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT theophilouiris realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT helbignicole realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT verstraetematthieuj realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT stellalorenzo realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT nogueirafernando realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT aspuruguzikalan realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT castroalberto realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT marquesmiguelal realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT rubioangel realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems AT strubbedavidalan realspacegridsandtheoctopuscodeastoolsforthedevelopmentofnewsimulationapproachesforelectronicsystems |