Modeling molecular break-up processes under short and intense laser pulses

Intense short laser pulses (a few femtoseconds) have been used in recent years to study the breakup dynamics of molecules.

However, observable such as branching ratios of molecular fragments are often difficult to predict by theory.

In this work, we utilize the real-time time-dependent density functional theory to model the molecular break-up process under a short and intense laser.

To obtain the population of different dicationic states, we compute the ionization probability of neutral and singly-charged molecule and the excitation probability of different excited ionic states at the equilibrium geometry of the neutral.

The fragmentation channels of the dication are determined by either classical trajectories calculations or real-time TDDFT with moving nuclei.

We present our preliminary results for diatomic molecules.