Many-body perturbation theory calculations using the yambo code

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. ya...

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Vydáno v:Journal of physics. Condensed matter Ročník 31; číslo 32; s. 325902 - 325932
Hlavní autoři: Sangalli, D, Ferretti, A, Miranda, H, Attaccalite, C, Marri, I, Cannuccia, E, Melo, P, Marsili, M, Paleari, F, Marrazzo, A, Prandini, G, Bonfà, P, Atambo, M O, Affinito, F, Palummo, M, Molina-Sánchez, A, Hogan, C, Grüning, M, Varsano, D, Marini, A
Médium: Journal Article
Jazyk:angličtina
Vydáno: England IOP Publishing 14.08.2019
Témata:
electron-phonon
electronic structure
Kerr effect
optical properties
parallelism
real-time dynamics
spin and spinors
ISSN:0953-8984, 1361-648X, 1361-648X
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Popis
Shrnutí: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.
Bibliografie:JPCM-113556.R1
ObjectType-Article-1
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ISSN:0953-8984
1361-648X
1361-648X
DOI:10.1088/1361-648X/ab15d0