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Many-body perturbation theory calculations using the yambo code

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Sangalli, D [Istituto di Struttura della Materia—Consiglio Nazionale delle Ricerche (CNR-ISM), Division of Ultrafast Processes in Materials (FLASHit), Monterotondo Stazione, Italy] Ferretti, A [Centro S3, Istituto Nanoscienze—Consiglio Nazionale delle Ricerche (CNR-NANO), Modena, Italy] Pereira Coutada Miranda, Henrique [UCL] Attaccalite, C [Aix Marseille Université, CNRS, CINaM UMR 7325, Marseille, France] Marri, I [Centro S3, Istituto Nanoscienze—Consiglio Nazionale delle Ricerche (CNR-NANO), Modena, Italy] Marini, A [Istituto di Struttura della Materia—Consiglio Nazionale delle Ricerche (CNR-ISM), Division of Ultrafast Processes in Materials (FLASHit), Monterotondo Stazione, Italy]

yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo's capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2019
Language Anglais
Journal information "Journal of Physics: Condensed Matter" - Vol. 31, no.32, p. 325902 (2019)
Peer reviewed yes
Publisher IOP Publishing
issn 0953-8984
e-issn 1361-648X
Publication status Publié
Affiliation UCL - SST/IMCN/MODL - Modelling
Keywords General Materials Science ; Condensed Matter Physics
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Bibliographic reference Sangalli, D ; Ferretti, A ; Pereira Coutada Miranda, Henrique ; Attaccalite, C ; Marri, I ; et. al. Many-body perturbation theory calculations using the yambo code. In: Journal of Physics: Condensed Matter, Vol. 31, no.32, p. 325902 (2019)
Permanent URL http://hdl.handle.net/2078.1/220073