Final project of Computational Quantum Dynamics lecture some years ago. Project and report made together with @kkiefer, renewed.
The following methods should be used:
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:
- Not all the data is given on the same spatial grid, so you may have to interpolate and extrapolate.
- 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!
- 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:
- Length in Bohr radii (r_0 = 0.529177 1e-10 m)
- Energy given in Hartree energies (E_H = 27.211 eV)
- For further (e.g. time) see here or here
Methods:
- Exact diagonalization
- Finite difference method
Methods:
- Split-step fourier
- Fourier analysis
Methods:
- Split-step fourier
- Fourier analysis
Methods:
- Exact diagonalization
- Split-step fourier
- Fourier analysis
- Molecular Dissociative Ionization and Wave-Packet Dynamics Studied Using Two-Color XUV and IR Pump-Probe Spectroscopy, Kelkensberg et al. 2009
- Molecular wave-packet dynamics on laser-controlled transition states, Fischer et al. 2016
- Avoided Crossing for understanding of Dipole-Coupling
- Project Description