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

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.

Authors:
 [1];  [2];  [3];  [3];  [4];  [5];  [3];  [6];  [6]; ORCiD logo [4];  [7];  [8];  [9]; ORCiD logo [10]; ORCiD logo [11];  [12]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Harvard Univ., Cambridge, MA (United States)
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  3. Univ. del Pais Vasco CFM CSIC-UPV/EHU-MPC & DIPC, Donostia-San Sebastian (Spain)
  4. Univ. de Liège, Liège (Belgium)
  5. Univ. del Pais Vasco CFM CSIC-UPV/EHU-MPC & DIPC, Donostia-San Sebastian (Spain); Univ. of the Basque County UPV/EHU, Donostia-San Sebastian (Spain)
  6. Forschungszentrum Jülich, Jülich (Germany)
  7. Queen's Univ. Belfast, Belfast (United Kingdom)
  8. Univ. of Coimbra, Coimbra (Portugal)
  9. Harvard Univ., Cambridge, MA (United States)
  10. Univ. of Zaragoza, Zaragoza (Spain); ARAID Foundation, Zaragoza (Spain)
  11. Martin-Luther-Univ. Halle-Wittenberg, Halle (Germany)
  12. Univ. del Pais Vasco CFM CSIC-UPV/EHU-MPC & DIPC, Donostia-San Sebastian (Spain); Max Planck Inst. for the Structure and Dynamics of Matter, Hamburg (Germany)
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1557700
Grant/Contract Number:  
AR0000180
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 17; Journal Issue: 47; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Andrade, Xavier, Strubbe, David, 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., and Rubio, Angel. Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. United States: N. p., 2015. Web. doi:10.1039/c5cp00351b.
Andrade, Xavier, Strubbe, David, 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. Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. United States. doi:10.1039/c5cp00351b.
Andrade, Xavier, Strubbe, David, 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., and Rubio, Angel. Fri . "Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems". United States. doi:10.1039/c5cp00351b. https://www.osti.gov/servlets/purl/1557700.
@article{osti_1557700,
title = {Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems},
author = {Andrade, Xavier and Strubbe, David and De Giovannini, Umberto and Larsen, Ask Hjorth and Oliveira, Micael J. T. and Alberdi-Rodriguez, Joseba and Varas, Alejandro and Theophilou, Iris and Helbig, Nicole and Verstraete, Matthieu J. and Stella, Lorenzo and Nogueira, Fernando and Aspuru-Guzik, Alán and Castro, Alberto and Marques, Miguel A. L. and Rubio, Angel},
abstractNote = {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.},
doi = {10.1039/c5cp00351b},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 47,
volume = 17,
place = {United States},
year = {2015},
month = {2}
}

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Works referenced in this record:

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  • Peirce, Anthony P.; Dahleh, Mohammed A.; Rabitz, Herschel
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