Computational and theoretical tools for simulating ultrafast electron–nuclear dynamics
Core Research Methods:
Quantum Dynamics (Grid-based TDSE)
Non-adiabatic Dynamics(Surface Hopping,QD)
R-Matrix Method
Classical Trajectory Monte Carlo (CTMC)
Born-Oppenheimer Molecular Dynamic (BOMD)
Software Packages:
SHARC
Molpro
UKRmol+
Gaussian
VMD/IQmol/Molden/Gaussview
Scientific Programming and tools:
Python
FORTRAN
Matlab
Bash/Linux/HPC/Slurm
Gnuplot/Grace
LaTeX