6533b82cfe1ef96bd12900e3
RESEARCH PRODUCT
Many-body perturbation theory calculations using the yambo code
D. SangalliA. FerrettiH. MirandaC. AttaccaliteI. MarriElena CannucciaP. MeloM. MarsiliF. PaleariA. MarrazzoG. PrandiniP. BonfaM. O. AtamboF. AffinitoM. PalummoA. Molina-sánchezC. HoganM. GrüningD. VarsanoA. MariniA AttaccaliteC CannucciaP PaleariP PrandiniA AtamboA AffinitoP PalummoH Hogansubject
BETHE-SALPETER EQUATION02 engineering and technology01 natural sciencesSoftwarereal-time dynamicsGeneral Materials Sciencequasi-particleCondensed Matter - Materials Scienceparallelismelectron-phononreal-time dynamicComputational Physics (physics.comp-ph)021001 nanoscience & nanotechnologySupercomputerMANY-BODY PERTURBATION THEORYCondensed Matter Physicsbethe-salpeter-equationoptical-propertiesoptical propertietemperature-dependence[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]User interface0210 nano-technologyGround statePhysics - Computational Physicsoptical propertiesmonte-carloMaterials scienceExploitFOS: Physical sciencesabinitSettore FIS/03 - Fisica della MateriaComputational scienceKerr effect0103 physical scienceskerr effect010306 general physicselectronic excitationsTHEORETICAL SPECTROSCOPYpolarizationspin and spinorsbusiness.industrysoftwareMaterials Science (cond-mat.mtrl-sci)Rangingelectronic structureABINITInterfacingelectron-phonon; electronic structure; Kerr effect; optical properties; parallelism; real-time dynamics; spin and spinorsbusinessabsorptiondescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-05-29 |