WavePacket (Matlab/Octave) Files

Version 6.1.2 released on 05-Mar-2020

This version (Git hash value 68162c4c...) is mainly a maintenance release, but it also serves to provide a few minor fixes and/or extensions:

• Most notably there is an improved treatment of non-existing pot|amo|sbc|nip|dip|pol function entries in the respective Matlab cell vectors or cell arrays. By setting up dummy classdef's "pot.empty.m," etc, it is now much easier to find out whether a certain function exists or not. Note, however, that a few problems with the dia→adi transformation are still unsolved, see also ticket #233.
• Among others, the above changes also serve to fix a non-trivial bug that, however, occurred ONLY if vanishing potentials "free particle" are involved AND if external electric pulses are used AND if more than one time step is to be calculated. That bug affected two things: Wrong graphical representation of field-dressed potentials, wrong calculation of expectation value field-dressed potentials, in both cases too large by a factor of two. Note, however, that the propagations as such were always (and still are!) correct.
• Adding new demonstration examples for electronic dynamics, namey ICD (interatomic Coulombic decay) and ICEC (together with Manuel F. Pont from UNC, Argentina).
• Adding trajectory and/or surface hopping simulations to several of the demonstration examples.
• Extending the potential energy classdef for a chain of harmonic oscillators: Now also including two different electron-phonon coupling models.
• Adding possibility for 2D-reduced density representations; up to now for two, four, or six degrees of freedom.