[Wavepacket-user] New version 6.1.2 of WavePacket for Matlab released (05-Mar-2020)

[Burkhard S. <bur...@fu...>]

Dear users of the Matlab version of WavePacket,

this message is to notify you that we have just released version 6.1.2 of our software package. This version (Git hash value68162c4c...  <https://sourceforge.net/p/wavepacket/matlab/git/ci/68162c4c33b0b2eab1b5460c4793a44b90b2eebb/>) 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 <https://sourceforge.net/p/wavepacket/matlab/tickets/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.

For more information, visit the SourceForge website at
https://sourceforge.net/projects/matlab.wavepacket.p/

With kind regards from Berlin/Germany
Burkhard Schmidt

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| PD Dr. Burkhard Schmidt    | Email: bur...@fu...   |
| Freie Universitaet Berlin  | Phone: (+49) 30 / 838 - 51 382         |
| Institute of Mathematics   |        (+49) 30 / 838 - 75 415 (secr.) |
| Arnimallee 6, 14195 Berlin | sites.google.com/site/quantclassmoldyn |
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