Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
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c5cp00351b.pdf
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6.22 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
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
Date Issued
February 2015
Journal
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Citation
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
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Creative Commons Attribution 3.0 Unported license
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1039/C5CP00351B
