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,*^ab David Strubbe,^c Umberto De Giovannini,^d Ask Hjorth Larsen,^d Micael J. T. Oliveira,^e Joseba Alberdi-Rodriguez,^df Alejandro Varas,^d Iris Theophilou,^g Nicole Helbig,^g Matthieu J. Verstraete,

^e Lorenzo Stella,^h Fernando Nogueira,ⁱ Alán Aspuru-Guzik,^b Alberto Castro,

^jk Miguel A. L. Marques

^l and Angel Rubio^dm

Author affiliations

* Corresponding authors

^a Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
E-mail: xavier@tddft.org

^b Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA

^c Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

^d Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del País Vasco CFM CSIC-UPV/EHU-MPC & DIPC, 20018 Donostia-San Sebastián, Spain

^e Unité Nanomat, Département de Physique, Université de Liège, Allée du 6 Août 17, B-4000 Liège, Belgium

^f Dept. of Computer Architecture and Technology, University of the Basque Country UPV/EHU, M. Lardizabal, 1, 20018 Donostia-San Sebastian, Spain

^g Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany

^h Atomistic Simulation Centre, School of Mathematics and Physics, Queen's University Belfast, University Road, Belfast BT7 1NN, Northern Ireland, UK

ⁱ Center for Computational Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal

^j Institute for Biocomputation and Physics of Complex Systems (BIFI) and Zaragoza Center for Advanced Modeling (ZCAM), University of Zaragoza, E-50009 Zaragoza, Spain

^k ARAID Foundation, María de Luna 11, Edificio CEEI Aragón, Zaragoza E-50018, Spain

^l Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle (Saale), Germany

^m Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

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.

This article is part of the themed collection: Real-space numerical grid methods in quantum chemistry

Physical Chemistry Chemical Physics

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

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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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