Phonon self-energy corrections: To screen, or not to screen

J Berges, N Girotto, T Wehling, N Marzari, S Poncé - Physical Review X, 2023 - APS
First-principles calculations of phonons are often based on the adiabatic approximation and
on Brillouin-zone samplings that might not always be sufficient to capture the subtleties of …

Nonadiabatic exciton-phonon coupling in Raman spectroscopy of layered materials

S Reichardt, L Wirtz - Science advances, 2020 - science.org
We present an ab initio computational approach for the calculation of resonant Raman
intensities, including both excitonic and nonadiabatic effects. Our diagrammatic approach …

Theory of resonant Raman scattering: Towards a comprehensive ab initio description

S Reichardt, L Wirtz - Physical Review B, 2019 - APS
We develop a general, fully quantum mechanical theory of Raman scattering from first
principles in terms of many-body correlation functions. In order to arrive at expressions that …

First-principles approaches to the description of indirect absorption and luminescence spectroscopy: exciton-phonon coupling in hexagonal boron nitride

F Paleari - 2019 - orbilu.uni.lu
The development of novel optoelectronic applications crucially depends on the detailed
understanding of light--matter interaction in the candidate materials. From a theoretical point …

Symmetry-dependent dielectric screening of optical phonons in monolayer graphene

L Moczko, S Reichardt, A Singh, X Zhang… - arxiv preprint arxiv …, 2023 - arxiv.org
Quantised lattice vibrations (ie, phonons) in solids are robust and unambiguous fingerprints
of crystal structures and of their symmetry properties. In metals and semimetals, strong …

Electron--phonon interaction without overscreening: a strategy for first--principles modelling

F Paleari, A Marini - arxiv preprint arxiv:2105.09828, 2021 - arxiv.org
State-of-the-art approaches to calculate the electron-phonon and the phonon-electron self-
energy are based on a mean-field approximation for the interacting electronic system. This …