MCTDH

Multi-Configuration Time-Dependent Hartree

MCTDH stands for Multi Configuration Time Dependent Hartree. MCTDH is a general algorithm to solve the time-dependent Schrödinger equation for multidimensional dynamical systems consisting of distinguishable particles. It was first published by H.-D. Meyer, U. Manthe, and L.S. Cederbaum in Chem.Phys.Lett. 165, 73 (1990).

MCTDH can determine the quantal motion of the nuclei of a molecular system evolving on one or several coupled electronic potential energy surfaces. MCTDH by its very nature is an approximate method. However, as it is variational, it can be made as accurate as any competing method. MCTDH is designed for treating multi-dimensional problems. The traditional MCTDH algorithm will in general be best suited for systems with 4 to 12 degrees of freedom. With the Multi-Layer generalization, however, much larger systems can be treated (see Wang and Thoss 2003, Manthe 2008, Vendrell and Meyer 2011).

Documentation

• MCTDH HTML Documentation
• MCTDH Guide

How to get

The MCTDH program package is distributed on request to interested researchers. Please send an e-mail to Hans-Dieter.Meyer[at]pci.uni-heidelberg.de

Summer School

"MCTDH Summer School 2025", Heidelberg, July 28 – August 1, organized by Fabien Gatti, Markus Schröder, Oriol Vendrell and Graham Worth.
https://www.mctdh-school.uni-heidelberg.de

Conferences

"High Dimensional Quantum Dynamics" (HDQD-2024), Hamburg, July 16-19, organized by Peter Schmelcher.
https://www.conferences.uni-hamburg.de/event/393/overview

Interview

The institute of scientific computation, Heidelberg, had asked for an interview on software development. Find the podcast and text (in German and English) here.

Reviews

1. M. H. Beck, A. Jäckle, G. A. Worth and H.-D. Meyer.
   The multiconfiguration time-dependent Hartree method: A highly efficient algorithm for propagating wavepackets.
   Physics Reports 324 (2000), 1. [Download]
2. H.-D. Meyer and G. A. Worth.
   Quantum molecular dynamics: Propagating wavepackets and density operators using the MCTDH method.
   Theor. Chem. Acc. 109 (2003), 251. [Download]
3. G. A. Worth, H.-D. Meyer, H. Köppel, L.S. Cederbaum, and I. Burghardt.
   Using the MCTDH wavepacket propagation method to describe multimode nonadiabatic dynamics.
   Int. Rev. in Phys. Chem. 27 (2008), 569. [Download]
4. H.-D. Meyer.
   Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method.
   Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2 (2012), 351. [Download]

Books

• "Applications of Quantum Dynamics in Chemistry"
  Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer and André Nauts (Sep. 2017), Lectures Notes in Chemistry (Springer).
  http://www.springer.com/gp/book/9783319539218
• "Multidimensional Quantum Dynamics: MCTDH Theory and Applications"
  Editors: H.-D. Meyer, F. Gatti, and G. A. Worth (Apr. 2009).
  https://onlinelibrary.wiley.com/doi/book/10.1002/9783527627400

MCTDH Literature

List of MCTDH Publications | BibTeX file

Literature Downloads

1. Lecture Notes: Introduction to MCTDH
2. Numerical Methods: DVRs, Integrators (notes 2011)
3. MCTDH Review (preprint)
4. Corrections to the review
5. Feature Article: Quantum molecular dynamics (preprint)
6. IRPC review (preprint)
7. Studying molecular quantum dynamics (review preprint 2012)

Contact

Prof. Dr. H.-D. Meyer — Web Page
Im Neuenheimer Feld 229, 69120 Heidelberg, Germany
E-mail: hans-dieter.meyer[at]pci.uni-heidelberg.de
Phone: +49 6221/54-5210