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

Xavier Andrade; David Strubbe; Umberto De Giovannini; Ask Hjorth Larsen; Micael J T Oliveira; Joseba Alberdi-Rodriguez; Alejandro Varas; Iris Theophilou; Nicole Helbig; Matthieu J. Verstraete; Lorenzo Stella; Fernando Nogueira; Alán Aspuru-Guzik; Alberto Castro; Miguel A L Marques; Angel Rubio

doi:10.1039/C5CP00351B

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

Xavier Andrade^*, David Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J T Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu J. Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A L Marques, Angel Rubio

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

382 Citations (Scopus)

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Abstract

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.

Original language	English
Pages (from-to)	31371-31396
Number of pages	26
Journal	Physical Chemistry Chemical Physics
Volume	17
Issue number	47
DOIs	https://doi.org/10.1039/C5CP00351B
Publication status	Published - 2015

ASJC Scopus subject areas

Physical and Theoretical Chemistry
General Physics and Astronomy

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10.1039/C5CP00351BLicence: CC BY

c5cp00351b
© 2016 The Authors. This is an open access article published under a Creative Commons Attribution License (https://creativecommons.org/licenses/by/3.0/), which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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Andrade, X., Strubbe, D., De Giovannini, U., Larsen, A. H., Oliveira, M. J. T., Alberdi-Rodriguez, J., Varas, A., Theophilou, I., Helbig, N., Verstraete, M. J., Stella, L., Nogueira, F., Aspuru-Guzik, A., Castro, A., Marques, M. A. L., & Rubio, A. (2015). 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), 31371-31396. https://doi.org/10.1039/C5CP00351B

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abstract = "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 Schr{\"o}dinger equation for low-dimensionality systems.",

author = "Xavier Andrade and David Strubbe and {De Giovannini}, Umberto and Larsen, {Ask Hjorth} and Oliveira, {Micael J T} and Joseba Alberdi-Rodriguez and Alejandro Varas and Iris Theophilou and Nicole Helbig and Verstraete, {Matthieu J.} and Lorenzo Stella and Fernando Nogueira and Al{\'a}n Aspuru-Guzik and Alberto Castro and Marques, {Miguel A L} and Angel Rubio",

year = "2015",

doi = "10.1039/C5CP00351B",

language = "English",

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Andrade, X, Strubbe, D, De Giovannini, U, Larsen, AH, Oliveira, MJT, Alberdi-Rodriguez, J, Varas, A, Theophilou, I, Helbig, N, Verstraete, MJ, Stella, L, Nogueira, F, Aspuru-Guzik, A, Castro, A, Marques, MAL & Rubio, A 2015, 'Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems', Physical Chemistry Chemical Physics , vol. 17, no. 47, pp. 31371-31396. https://doi.org/10.1039/C5CP00351B

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AU - Andrade, Xavier

AU - Strubbe, David

AU - De Giovannini, Umberto

AU - Larsen, Ask Hjorth

AU - Oliveira, Micael J T

AU - Alberdi-Rodriguez, Joseba

AU - Varas, Alejandro

AU - Theophilou, Iris

AU - Helbig, Nicole

AU - Verstraete, Matthieu J.

AU - Stella, Lorenzo

AU - Nogueira, Fernando

AU - Aspuru-Guzik, Alán

AU - Castro, Alberto

AU - Marques, Miguel A L

AU - Rubio, Angel

PY - 2015

Y1 - 2015

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AB - 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.

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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

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