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Dissociation Dynamics of H2+ in XUV and IR laser fields

Final project of Computational Quantum Dynamics lecture some years ago. Project and report made together with @kkiefer, renewed.

Methods

The following methods should be used:

Data

The following data is provided in atomic units and stored in csv format:

  • dipole_coupling.dat: (R-dependent) dipole matrix between relevant states
  • H2nuclwf.dat: H2 ground state wave function (initial state)
  • H2p_pot_gerade.dat: Born-Oppenheimer surface of one relevant state (binding)
  • H2p_pot_ungerade.dat: Born-Oppenheimer surface of other relevant state (non-binding)

Hints:

  1. Not all the data is given on the same spatial grid, so you may have to interpolate and extrapolate.
  2. Also, the given grid spacing and size may not be optimal for the numerical integration that you do. Think carefully about your choice of grid size and spacing, also to not waste computational resources!
  3. The dipole operator is non-diagonal in the internal states. How to handle this issue to still get good computational performance is the crux of the problem.

Atomic Units:

  1. Length in Bohr radii (r_0 = 0.529177 1e-10 m)
  2. Energy given in Hartree energies (E_H = 27.211 eV)
  3. For further (e.g. time) see here or here

Steps

1. Find the vibrational eigenstates in the H2+ ground state potential

Methods:

  • Exact diagonalization
  • Finite difference method

2. Simulate the wave packet propagation without the IR laser field

Methods:

  • Split-step fourier
  • Fourier analysis

3. Simulate the dynamics of the time-dependent system

Methods:

  • Split-step fourier
  • Fourier analysis

4. Scan the delay time and analyze the momentum distribution

Methods:

  • Exact diagonalization
  • Split-step fourier
  • Fourier analysis

References