Acknowledgments, Citation, and Copyright

Acknowledgments

The very first MCTDH program was written by Uwe Manthe as part of his PhD work in Heidelberg. This was put together as the Heidelberg MCTDH Package by Hans-Dieter Meyer, Graham Worth, Andreas Jäckle and Michael Beck. Over the years several graduate students, post-docs and visitors made contributions to the MCTDH package. In chronological order:

M. Ehara, M.-C. Heitz, A. Raab, S. Wefing, S. Sukiasyan, C. Cattarius, F. Gatti, F. Otto, M. Nest, A. Markmann, M. R. Brill, O. Vendrell, M. Schröder, D. Pelaez-Ruiz, Phillip S. Thomas, Ying-Chih Chiang, and David Mendive-Tapia

The first version of the Heidelberg ML-MCTDH code was written by Oriol Vendrell in 2011.

We are very, very grateful to all of them!

Citation

When citing the Heidelberg MCTDH package in the literature, the following citation should be used:

G. A. Worth, M. H. Beck, A. Jäckle, and H.-D. Meyer.
The MCTDH Package, Version 8.2, (2000). H.-D. Meyer, Version 8.3 (2002), Version 8.4 (2007). O. Vendrell and H.-D. Meyer Version 8.5 (2013).
Versions 8.5 and 8.6 contain the ML-MCTDH algorithm.
See http://mctdh.uni-hd.de for a description of the Heidelberg MCTDH package.
Current version: 8.6.2 (2022).
(Rather than Current version you should give Used version)

A comprehensive description of the main methods incorporated in the program is in the following review which should be cited as well:

• M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer.
  The multiconfiguration time-dependent Hartree (MCTDH) method: A highly efficient algorithm for propagating wavepackets.
  Phys. Rep. 324 (2000), 1.

The original paper on the MCTDH algorithm is:

• H.-D. Meyer, U. Manthe, and L. S. Cederbaum.
  The multi-configurational time-dependent Hartree approach.
  Chem. Phys. Lett. 165 (1990), 73.


• U. Manthe, H.-D. Meyer, and L.S. Cederbaum.
  Wave-packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl.
  J.Chem.Phys. 97 (1992), 3199.
  
  

If the ML-MCTDH method is used, the following paper on the Heidelberg ML implementation should be cited:

• O. Vendrell and H.-D. Meyer
  Multilayer multiconfiguration time-dependent Hartree method:
  Implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine.
  J.Chem.Phys. 134 (2011), 044135.
  

• H. Wang and M. Thoss
  Multilayer formulation of the multiconfiguration time-dependent Hartree theory.
  J.Chem.Phys. 119 (2003), 1289.
  


• U. Manthe
  A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
  J.Chem.Phys. 128 (2008), 164116.
  

A book and further review articles on the methods are:

• H.-D. Meyer, F. Gatti, and G. A. Worth, Eds.,
  Multidimensional Quantum Dynamics: MCTDH Theory and Applications.
  Wiley-VCH, Weinheim, 2009.


• H.-D. Meyer and G. A. Worth,
  Quantum molecular dynamics: Propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree (MCTDH) method.
  Theor. Chem. Acc. 109 (2003), 251.


• H.-D. Meyer
  Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method.
  Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2012) 351.
  http://dx.doi.org/10.1002/wcms.87.

Copyright

The software in the Heidelberg MCTDH package is copyright

© 1996 -- 2022 Hans-Dieter Meyer, Graham A. Worth, Andreas Jäckle, Michael H. Beck, and Oriol Vendrell.

Permission is granted to use and copy this software and its documentation. Further distribution requires the agreement of the authors. Permission to modify the software is granted. The authors would welcome if additions and bug fixes are made available to them for inclusion in future releases of the package.

This software is provided "as-is" and without warranty of any kind.

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