期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 31, 期 32, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/ab15d0
关键词
electronic structure; optical properties; real-time dynamics; electron-phonon; spin and spinors; Kerr effect; parallelism
资金
- project MaX-MAterials at the eXascale-by the European Union H2020-EINFRA-2015-1 program [676598]
- European Union H2020-dINFRAIA-2014-2015 initiative [654360]
- cost action [CA17126]
- CECAM
- Psi-K network
- project MaX-MAterials at the eXascale-by the European Union H2020-INFRAEDI-2018-1 program [824143]
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 oftneglected physical effects such as electron-phonon interactions to the implementation of a realtime 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.
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