Theory, Modelling and Simulation (aTMOS)

In the ATMOS group, we work on the theory, simulation, and modeling of materials. We focus on the study of materials both ab initio and with effective models. We also work on quantum optics and nanophotonics. Specifically, we address computational tasks from first principles, thermal transport, high-throughput materials screening, and ionic matter modeling. Additionally, we work on topological matter, surface electronic structure, many-body problems, quantum optics, magnetism, and nanophotonics. For this, we employ numerical techniques such as density functional theory, molecular dynamics, lattice dynamics, and force fields based on machine learning. We have expertise in finding exact and approximate solutions for many-body Hamiltonians. When this is not possible, we use tensor networks and various variational Monte Carlo methods. For nanophotonics, we use finite-difference time-domain methods, coupled modes, and finite elements. On top of that, we are very interested in applying artif