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

Andrade, Xavier ; Strubbe, David ; De Giovannini, Umberto ; Hjorth Larsen, Ask ; Oliveira, Micael J.T. ; Alberdi-Rodriguez, Joseba ; Varas, Alejandro ; Theophilou, Iris ; Helbig, Nicole ; Verstraete, Matthieu J. ; Stella, Lorenzo ; Nogueira, Fernando ; Aspuru-Guzik, Alan ; Castro, Alberto (Universidad de Zaragoza) ; Marques, Miguel A.L. ; Rubio, Angel

Resumen: 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 Schrodinger equation for low-dimensionality systems.

Idioma: Inglés

DOI: 10.1039/c5cp00351b

Año: 2015

Publicado en: PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17, 47 (2015), 31371-31396
ISSN: 1463-9076

Factor impacto JCR: 4.449 (2015)

Categ. JCR: PHYSICS, ATOMIC, MOLECULAR & CHEMICAL rank: 6 / 35 = 0.171 (2015) - Q1 - T1
Categ. JCR: CHEMISTRY, PHYSICAL rank: 32 / 144 = 0.222 (2015) - Q1 - T1

Factor impacto SCIMAGO: 1.725 - Physics and Astronomy (miscellaneous) (Q1) - Physical and Theoretical Chemistry (Q1)

Financiación: info:eu-repo/grantAgreement/EC/FP7/267374/EU/Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy/DYNAMO
Financiación: info:eu-repo/grantAgreement/EC/FP7/280879/EU/Time dynamics and ContROl in naNOStructures for magnetic recording and energy applications/CRONOS
Financiación: info:eu-repo/grantAgreement/EC/FP7/316633/EU/Polymer - Carbon Nanotubes Active Systems for Photovoltaics/POCAONTAS
Financiación: info:eu-repo/grantAgreement/ES/MINECO/FIS2013-46159-C2-2-P
Financiación: info:eu-repo/grantAgreement/ES/MINECO/FIS2013-46159-C3-1-P

Tipo y forma: Article (Published version)

Área (Departamento): Área Física Teórica (Dpto. Física Teórica)