Topological materials science has grown as a field of research within the last decade and it was recently reported that more than a quarter of all materials have topological features. Materials are known to be topological when their electronic band structures show mathematical properties that can be linked to quantized electronic responses. In a wide range of chemical compounds, the low-energy behavior is readily explained by topological field theories that provide a high-level approach to understand many exotic material properties. Many of these material systems have been theoretically identified and experimentally verified to exhibit topological properties.
Topological materials can exhibit unusual electronic properties with analogs in high-energy physics. Among them, Weyl semimetals are promising candidates for future device applications due to their striking transport features. In candidate materials such as TaAs, NbAs, TaP and NbP, extremely high carrier mobilities and giant magnetoresistance have been reported. Our work puts a focus on the parameter-free prediction of optical and transport coefficients in these structures by developing new theoretical approaches. To model these systems at scale, we recently received a DOE INCITE Award on “Exascale Simulation of Topological Materials Dynamics” in 2020-21.
In collaboration with Prof. Dr. Claudia Felser and her team at the Max Planck Institute for Chemical Physics of Solids, we have combined theoretical, computational and experimental efforts on Weyl semimetals to uncover the unique electronic, optoelectronic and transport properties of these materials. It is our goal to pioneer calculations of linear and higher-order optical responses in these systems, as well as to guide the search for functional materials for near-term quantum hardware.
We build our efforts on a parameter-free framework that captures temperature-dependencies and ultrafast dynamics induced by external fields. By using numerical tools that include electron-photon, electron-electron, electron-phonon dynamics, as well as far-from-equilibrium transport, we can accurately predict material properties even at elevated carrier energies.