Ab Initio Quantum Dynamics

• Simulate ab initio photo-chemical reactions

• Trajectory-based quantum dynamics: Ehrenfest, Surface Hopping, symmetric quasi-classical spin-mapping, etc.

• Develop/improve, benchmark, apply

Time-Dependent Schrodinger Equation (TDSE):

$$i\hslash {\partial }_t|\mathrm{\Psi }(t)⟩=\hat{H}|\mathrm{\Psi }(t)⟩$$

Ab Initio Polariton Chemistry

Strong light-matter interactions are able to control chemical reactions in both ground and excited states. Using ab initio simulations, we can probe the cavity-induced modifications to the electronic sub-system by exploring changes to the ground and excited state densities.

Light-Matter (Polaritonic) Hamiltonian:

$$\hat{H}={\hat{H}}_{\mathrm{el}}+\hslash {\omega }_{\mathrm{c}}{\hat{a}}^{†}\hat{a}+\sqrt{\frac{{\omega }_{\mathrm{c}}}{2}}{\lambda }_{\mathrm{c}}\hat{\mu }({\hat{a}}^{†}+\hat{a})+\frac{{\lambda }_{\mathrm{c}}^2}{2}{\hat{\mu }}^2$$