Search results for "theoretical spectroscopy"
showing 3 items of 3 documents
Many-body perturbation theory calculations using the yambo code
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 i…
Coupled theoretical and experimental studies for the radiation hardening of silica-based optical fibers
2014
International audience; We applied theoretical and experimental spectroscopy tools to ad hoc silica-based "canonical" samples to characterize the influence of several dopants and of some drawing process parameters on their radiation sensitivities. We present in this paper, the recent advances and results occurring from our coupled approach. On the experimental side, we studied the doping influence on the response of optical fibers and showed that changing the drawing parameters has a negligible influence on the fiber response in the case of specialty fibers. We focus mainly on the ${rm SiE}^prime$ defect that is observed through Electron Paramagnetic Resonance (EPR) measurements in all cano…
First-principles modelling for time-resolved ARPES under different pump-probe conditions
2021
First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or observation conditions that may be achieved in future experiments. Here we describe an efficient, reliable and scalable first-principles method for tr-ARPES based on time-dependent density functional theory including propagation and surface effects usually discarded in the widely used many-body techniques based on computing the non-equilibrium spectral function and discuss its application to a variety of pump–probe conditions. We identify four conditions, dep…