Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Issue 47 (27th February 2015)

• Record Type: Journal Article
• Authors: 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
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 47(2015)
• Page Start: 31371
• Page End: 31396
• Publication Date: 2015-02-27
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp00351b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We explore how strategies to simulate various phenomena of electronic systems have been implemented in the Octopus code, using the versatility and performance of real-space grids. 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.