Many-body perturbation theory calculations using the yambo code

D. Sangalli , A. Ferretti , H. Miranda , Claudio Attaccalite (1, 2) , I. Marri , E. Cannuccia (3, 4) , P. Melo , M. Marsili , F. Paleari , A. Marrazzo , G. Prandini , P. Bonfa (5) , M. O. Atambo , F. Affinito , M. Palummo (6) , A. Molina-Sánchez (7) , C. Hogan , M. Grüning (8) , D. Varsano , A. Marini

1 CINaM - Centre Interdisciplinaire de Nanoscience de Marseille
2 CNRS - Centre National de la Recherche Scientifique
3 PIIM - Physique des interactions ioniques et moléculaires
4 Università degli Studi di Roma Tor Vergata [Roma] = University of Rome Tor Vergata
5 UNIPR - Università degli studi di Parma = University of Parma
6 INFM-Dipartimento di Fisica
7 Physics and Materials Science Research Unit, University of Luxembourg
8 School of Mathematics and Physics [Belfast]

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.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

D. Sangalli, A. Ferretti, H. Miranda, Claudio Attaccalite, I. Marri, et al.. Many-body perturbation theory calculations using the yambo code. Journal of Physics: Condensed Matter, 2019, 31, pp.325902. ⟨10.1088/1361-648X/ab15d0⟩. ⟨hal-02032065⟩