Electronic Structure

Nowadays the accurate computation of the electronic structures in large and strongly correlated chemical systems is one of the main challenges in the quantum chemistry community. In order to tackle this issue, we develop density matrix renormalization group (DMRG) and post-DMRG methods to model the electronic structure of strongly correlated molecules. We also advance excitonic model-based methods that allow us to simulate the low-lying excited states of very large photoactive systems.

Dynamics

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Spectroscopy

Quantum dynamics simulation is a powerful tool for interpreting state-of-art ultrafast spectroscopy experiments and unraveling their microscopic mechanism in out-of-equilibrium excited state behaviors in various chemical, biological, and material systems. Therefore, our group develop new quantum dynamics methods which can accurately deal with a large number of electronic and vibrational/phonon degrees of freedom and adequately describe the environment effect.

Optoelectronics

The function of various optoelectronic devices (e.g., solar cells) refers to photoexcitation, therefore, understanding the evolution of photoexcited states are essential for designing new optoelectronic devices. Hence, we are committed to leverage nonadiabatic molecular dynamics (NAMD) and quantum dynamics technologies to establish microscopic insights into the ultrafast evolution of excited states (such as charge transfer and singlet fission processes), and then, to promote the rational design of new optoelectronic materials and devices.

Photocatalysis

By utilizing clean solar energy, photocatalysis provides an environment-friendly access to generating chemical products, while designing efficient photocatalysts is one of the difficult challenges in the way to practical applications. With the help of ab initio molecular dynamics (AIMD) and artificial intelligence, we hope to underly complex reaction mechanisms and advance the rational design of photocatalysts for nitrogen fixation and carbon dioxide capture.