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 Graham Worth, Hans-Dieter Meyer, 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.
The first version of the G-MCTDH code was written by Irene Burghardt and Graham Worth
The update to the Quantics Package was written mostly by Graham Worth, Kousik Giri and Gareth Richings.
Other contributers to Quantics are: Irene Burghardt, Benjamin Lasorne, Tom Penfold, Simon Neville, Jon Smale, Christopher Robertson, Eryn Spinlove, João Pedro Malhado, Terry Frankcombe.
We are very, very grateful to all of them!
Citation
When citing the QUANTICS package in the literature, the following citation should be used:
G. A. Worth, K. Giri, G. W. Richings, I. Burghardt, M. H. Beck, A. Jäckle, and H.-D. Meyer. The QUANTICS Package, Version 2.2, (2020), University College London, London, U.K.
A comprehensive description of the main code features and methods incorporated in the program is in the following reviews which should be cited as well:
- G. A. Worth, Quantics: A General Purpose Package for Quantum Molecular Dynamics Simulations, Comp. Phys. Comm. 248: 107040 (2020).
- 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. 324:1 (2000).
If the MCTDH method is used, 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: 73 (1990).
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.
If the G-MCTDH method is used, the original paper on the algorithm is:
- I. Burghardt, I, H.-D. Meyer, and L. S. Cederbaum. Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method. J. Chem. Phys. 115: 2927 (1999).
If the DD-vMCG direct dynamics method is used, the original paper is:
- G. A. Worth, M. A. Robb, and I. Burghardt. Non-adiabatic Direct Dynamics using Variational Gaussian Wavepackets: The X / A Manifold of the Butatriene Cation. Farad. Discuss. 127: 307 (2004).
If the DD-GB direct dynamics method is used, the original papers are:
- G. W. Richings and S. Habershon. Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. Chem. Phys. Lett. 683: 228 (2017).
- G. W. Richings and S. Habershon. Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces. J. Chem. Theory. Comput. 13: 4012 (2017).
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: 251 (2003).
- G. A. Worth, H.-D. Meyer, H. Koppel, L. S. Cederbaum, and I. Burghardt. Using the MCTDH wavepacket propagation method to describe multimode nonadiabatic dynamics. Int. Rev. Phys. Chem. 27: 569 (2008).
- 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 Quantics package is copyright
© 1996 -- 2015 Graham A. Worth, Kousik Giri, Gareth W. Richings, Irene Burghardt, Michael H. Beck, Andreas Jäckle, and Hans-Dieter Meyer.
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.