articlePhysical Chemistry Chemical PhysicsJan 1, 2015HYBRID OA

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

XAXavier AndradeDADavid A. StrubbeUDUmberto De GiovanniniAHAsk Hjorth LarsenMJMicael J. T. Oliveira

Lawrence Livermore National Laboratory · Harvard University · +18 more institutions

PubMed
Indexed inarxivcrossrefpubmed

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,…

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527
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30.70
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100%
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210
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Authors

16

Topics & keywords

Topics
Keywords
  • Computer science
  • Flexibility (engineering)
  • Discretization
  • Curse of dimensionality
  • Code (set theory)
  • Grid
  • Space (punctuation)
  • Development (topology)
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