Mechods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics,Monte Carlo) have provided important insight into
I will showcase some recent developments in electronic structure theory which allow us to treat systems both with unprecedented accuracy and unprecedented size.
We have applied the restricted active space second-order perturbation theory (RASPT2) on a series uranium compounds,including uranium dinitride (UN2),uranium he
The investigations on dissociation kinetics of hydrated protonium ions,(H2O)2H+ and their deuterated species (D2O)2D+,are reported based on the harmonic and anh
Two dimensional ultraviolet (2DUV) spectroscopic techniques open up new opportunities for the characterization of bio-molecular systems.The resulting correlatio
Despite the progress in DFT,Becke’s three-parameter hybrid functional (B3LYP) is by far the most popular density functional in chemistry.[1] It has been widely
In this talk,I will present our recent progresses in developing electronic structure methods for large systems and provide some interesting applications of thes
Recently we developed a coupled-cluster approach (CC) with spin-orbit coupling (SOC) for closed-shell systems with SOC included in post-Hartee-Fock treatment.Th