Ultrafast electron and phonon dynamics from the time-dependent Boltzmann equation: an open-access tool for ab-initio simulations of non-equilibrium phenomena in quantum materials

• Applicant: Professor Dr. Fabio Caruso, Ph.D.
• Subject Area: Theoretical Condensed Matter Physics
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 443988403

This proposal focuses on advancing ab-initio theory and computational methods for the investigation of ultrafast light-induced phenomena in condensed-matter systems. Central to this endeavour are two main objectives: 1) the public release of the time-dependent Boltzmann equation (TDBE), a powerful ab-initio approach for the parameter-free description of the ultrafast electron and phonon dynamics in presence of electron-phonon and phonon-phonon interactions; 2) Resolve the discrepancies between recent ultrafast electron-diffuse scattering experiments and ab-initio calculations for the non-equilibrium lattice dynamics and timescales in bulk MoS2. Overall, these objectives pursue the development of state-of-the-art computational methods, foster the collaboration with leading experimental groups in the field of ultrafast science, and address open fundamental questions in the field of ultrafast science. Furthermore, by releasing an efficient implementation of the TDBE approach as part of open-access electronic-structure codes, we will ensure accessibility and re-usability of state-of-the-art techniques for non-equilibrium phenomena in solids, therewith addressing a critical gap in the field.

• DFG Programme: Research Grants