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.

Many-body perturbation theory calculations using the yambo code / Sangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfa, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sanchez, A.; Hogan, C.; Gruning, M.; Varsano, D.; Marini, A.. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 31:32(2019), pp. 325902-325933. [10.1088/1361-648X/ab15d0]

Many-body perturbation theory calculations using the yambo code

Marri I.;
2019

Abstract

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.
2019
31
32
325902
325933
Many-body perturbation theory calculations using the yambo code / Sangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfa, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sanchez, A.; Hogan, C.; Gruning, M.; Varsano, D.; Marini, A.. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 31:32(2019), pp. 325902-325933. [10.1088/1361-648X/ab15d0]
Sangalli, D.; Ferretti, A.; Miranda, H.; Attaccalite, C.; Marri, I.; Cannuccia, E.; Melo, P.; Marsili, M.; Paleari, F.; Marrazzo, A.; Prandini, G.; Bonfa, P.; Atambo, M. O.; Affinito, F.; Palummo, M.; Molina-Sanchez, A.; Hogan, C.; Gruning, M.; Varsano, D.; Marini, A.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1203258
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