Li Group is engaged in developing density functional theory methods, aiming at predicting chemical reactions with a high precision, describing reaction mechanisms, and predicting properties of small molecules, big molecules and solid state materials. With our theory, we hope to explain, predict and ultimately guide the experiment. Regarding applications, our present focuses are: reaction mechanisms of catalytic processes, and chemical evolution processes after photo-excitation. Our research projects include:
Starting from the LOSC functional, improving the functional approximation for correcting molecular dissociation problems near the equilibrium.
Extending the LOSC functional form from finite to extended systems, in order to predict material properties of solid states.
Developing beyond Born-Oppenheimer time-dependent density functional methods and explicitly bringing the nuclear motion into the framework of density functional theory, for simulating nonadiabatic chemical reactions, such as chemical evolution processes after photo-excitation.
Solving exactly dissociation problems of diatomic molecules, and bringing new insight into the design of novel density functionals.