Title: Introduction to the Multi-Configuration Time-Dependent Hartree (MCTDH) method

Speaker: Professor Fabien Gatti, Institute of Molecular sciences of Orsay (ISMO), UMR 8214, Paris-Saclay University, CNRS, Orsay, France

Date and time: Friday, 2nd August 2024 at 2:00 PM (Kigali time)

Physical Venue: EAIFR’s conference hall (top floor)

On-line: please register here.

For more information on Professor Fabien Gatti: you can consult these two links:

https://www.universite-paris-saclay.fr/fabien-gatti
http://www.ismo.universite-paris-saclay.fr/spip.php?rubrique414

Abstract:
Many molecular processes, ranging from fundamental to applied problems, are known today to be impacted by strong nuclear quantum mechanical effects, including phenomena like tunneling, quantization of the stationary states, zero-point energy effects, quantum interferences, quantum resonances or non-adiabatic transitions. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, reactive scattering, or femto- and attosecond spectroscopy underlines that nuclear quantum mechanical effects affect many areas of chemical, biological and physical research. The correct theory to describe the corresponding dynamics is Quantum Mechanics [1,2]. The resolution of the Schrödinger equations with many particles interacting remains extremely challenging (N-Body problem). New strategies have been developed to extend the studies to systems of increasing size. We give a general presentation of the Multi-Configuration Time- Dependent Hartree method (MCTDH) [3,4,5]. MCTDH solves the time-dependent Schrödinger, i.e. we propagate nuclear wave packets on one or several potential energy surfaces. The basis set is time-dependent and optimized by a variational principle. Special emphasis will be placed on the understanding of quantum effects in collaboration with experimentalists.

 [1] Molecular Quantum Dynamics, From Theory to Applications, Ed. F . Gatti, Springer, (2014) Heidelberg.
[2] Quantum Physics, Applications to Chemistry, F. Gatti, B. Lasorne, H.-D. Meyer and A. Nauts, Lectures Notes in Chemistry, Springer, 2017.
[3] H.-D. Meyer, U. Manthe, and L.S. Cederbaum, The multi-configurational time-dependent Hartree approach. Chem. Phys. Lett. 165 (1990), 73.
[4] M. H. Beck, A. Jäckle, G. A. Worth and H.-D. Meyer, The multi-configuration time-dependent Hartree method: A highly efficient algorithm for propagating wavepackets, Physics Reports 324 (2000),
[5] H.-D. Meyer, F. Gatti, and G. A. Worth, editors, Multidimensional Quantum Dynamics: MCTDH Theory and Applications., Wiley-VCH, (2009), Weinheim.