摘要:
 First-principles calculations based on density functional theory (DFT) have achieved great success in studying the equilibrium properties of matters. However, there is a great challenge to DFT when encountering electronic degeneracies, as it is recognized nowadays that conical intersections of potential energies surfaces are ubiquitous in chemical systems. In the very vicinity of the degeneracy points, the Born-Oppenheimer approximation breaks down and the nonadiabatic couplings (NACs), which critically determines the probability of nonadiabatic transitions to different potential energy surfaces, needs to be considered. In this talk, I will introduce our recent work on the method development for efficiently calculating NACs from time-dependent density functional theory (TDDFT). Compared with traditional wavefunction-based methods, our TDDFT method is most appropriate for large-scale nonadiabatic quantum simulation of electronic excited-state dynamics.