2019/02/28 by Davide Sangalli, D. Sangalli, A. Ferretti +37 · 528 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational science #Computer science #Electronic and Structural Properties of Oxides #Excited state #Exploit #Ga2O3 and related materials #Interfacing #Perturbation theory (quantum mechanics) #Physics #Quantum mechanics #Software #Statistical physics #Workflow #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1088/1361-648x/ab15d0
published in Journal of Physics Condensed Matter 31(32), 325902 (IOP Publishing)
openalex publication_date 2019/04/03 · arxiv created 2019/06/07 · arxiv updated 2019/06/12 · openalex created_date 2020/11/23 · openalex updated_date 2026/08/06
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.