PROJECT STEPS:
-
Motivate the problem: What is the (radial) Hamiltonian of a molecular vibration? radial kinetic energy and potential energy curve (1D problem). Plot the potential energy curve for LiCs as an example (LiCs input, interpolate later, etc.).
-
How is this solved in the DVR approach: discretization of nuclear grid, representation of kinetic and potential energy terms in discrete funcional basis. Show how the continuous variable problem (nuclear coordinate) is transformed into a matrix diagonalization in discrete space.
-
How are the results of the diagonalization related to the spectrum of the continuous Hamiltonian? Compare DVR LiCs energies with experimental Dunham expansion (write the expansion).
-
(fort2py?) Motivate users to try other potentials: simple harmonic oscillator, Morse potential, superconducting flux qubit potential, etc.