About.History.Main

History of the Matlab version of WavePacket

Versions 1 and 2

The original concept of WavePacket has been designed by Burkhard Schmidt who has been continuously developing this package. After an inspiring visit to the group of Prof. R. B. Gerber at the Fritz-Haber center of molecular dynamics at the Hebrew University of Jerusalem in 1993, the earliest versions of WavePacket were written in Fortran 77 (Version 1). During the following years this work was continued in the theoretical chemistry group of Prof. J. Manz at the Free University Berlin (Germany). Over the years a number of students contributed substantially to the project, most notably Karin Finger and Stefan Schulz. The final Fortran 77 version comprises more than 19,000 lines of code (Version 2).

Version 3

Since the year 1999, the development of WavePacket was transfered to the BioComputing group of Prof. Ch. Schütte at the Zuse Institute Berlin and, soon thereafter, to the Mathematical Institute of the Free University. With the help of Illia Horenko and Christian Salzmann, WavePacket was rewritten in Fortran 90 to benefit from the advanced concepts of modularity and the extensive support of array manipulations. At the same time, WavePacket was complemented by additional programs for classical and quantum-classical dynamics. The final Fortran 90 version comprises more than 20,000 lines of code.

Version 4

A first version of WavePacket based on the Matlab environment was developed during my course work in the summer of 2004. A first (more or less) complete version was released on the Web in late 2005. The help of Konrad von Volkmann and Christian Salzmann in constructing an interface to the previous Fortran versions is acknowledged. Currently, the WavePacket software project is directed by Burkhard Schmidt (Mathematical Institute of the Free University Berlin) and Ulf Lorenz (Department of Chemistry, University of Potsdam). The latter one joined the WavePacket development in November 2007, and implemented general DVR (discrete variable representation) schemes by using Matlab classes and objects. The recent version is now completely written in Matlab, and it comprises more than 8,500 lines of code. Further development mainly by Burkhard Schmidt.

Version 5

partly already in version 4.8, 4.9 available

• From PDE world (position/momentum representation) toward ODE world (state representation) ...

• From closed (TDSE) toward open (LvNE) quantum systems ...

• From full toward reduced dimensionality: balanced truncation, H2 model reduction, ...

• From prescribed pulse shapes toward optimal control theory ...

Version 6

• Changing toward a more object-oriented style of programming

• Adding classical and quantum-classical propagators

Version 7

• Also running under Octave