Ab Initio Investigations on the Quantum Dynamics of Excited Carriers in Condensed Matter Systems

The ultrafast dynamics of charge carriers in condensed matter systems plays an important role in charge transport, optoelectronics and solar energy conversion. Although ab initio calculation is widely applied to understand the electronic structure of different materials, it is challenging to track the quantum dynamics of charge carriers in solide materials in mult-dimensions including time and energy domains, as well as real and momentum spaces. Our research goal is develop ab initio simulation approach to achieve a state-of-the-art understanding of multi-dimensional carrier dynamics in solid materials. We have developed Hefei-NAMD code, which can be applied to study i) the excited electron or hole dynamics based on the single-particle picture in real space and momentum space; ii) Spin-orbital Coupling (SOC) induced spin dynamics; and iii) exciton dynamics using GW + real-time BSE. In this talk, I will simply review the theoretical framework of Hefei-NAMD and introduce the GW + real-time BSE and the newly developed ab initio real-time quantum dynamics of charge carriers in momentum space (NAMD_k approach).