Postdoctoral Fellow
Current• Study of X-ray absorption spectroscopy (XAS) of metal-organic framework (MOF) Cu L-edge XAS of different guest molecules absorbed on CuI-MFU-4l were simulated with linear-response time-dependent density functional theory (LR-TDDFT) method. A simplified two-level model was proposed to explain the correlation between guest molecule LUMO energy levels and XAS major peak positions.• Development of a simulation methodology for UV pump-XUV probe measurements A multi-reference theory based scheme was developed to completely simulate UV pump-XUV probe measurements. It combines the CASSCF/CASPT2 implementation of fewest-switches surface hopping (FSSH) and the excited-state XAS simulation of each snapshot during the dynamics. The photoinduced C-I bond breaking process of CH3I was studied with this scheme. This combination of FSSH trajectories and XUV spectra provides an interpretation of transient features appearing within the first 100 fs and validates the significant branching ratio between different spin-orbit split final states after the photodissociation. • Study of photodissociation dynamics of CHBr3The ultrafast dynamics of C-Br bond breaking process of CHBr3 was studied with LR-TDDFT implementation of FSSH method. With core-level near-edge XUV/X-ray absorption calculations for the atomic geometry in the bond breaking process, experimental XAS result was well explained and the physical mechanism of C-Br bond breaking dynamics was understood.• Study of X-ray absorption spectroscopy (XAS) with hybrid functionalA code was developed to perform many-body XAS simulation based on the hybrid functional wavefunctions generated from Quantum ESPRESSO. Multiple molecules and transition metal oxides were calculated for benchmark.
