High-dimensional quantum simulations performed with the ML-MCTDH method: Applications to difluorobenzene cations and surface scattering

• Applicant: Professor Dr. Hans-Dieter Meyer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2012 to 2014
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 222326522

In this project, we aim to apply the efficient multilayer multiconfiguration timedependent Hartree (ML-MCTDH) wavepacket propagation algorithm to:(1) full-dimensional quantum dynamics of the multistate multimode vibronic model of all three difluorobenzene cation isomers (i. e. o-, m-, and p-difluorobenzene cations) in the five lowest-lying doublet electronic states (subproject 1). Photoabsorption- und MATI-spektra will be simulated.(2) A system-bath model for describing atom or molecule surface scattering including a phonon bath (subproject 2). The energy transfer will be investigated and sticking probabilities will be calculated.Both problems (subprojects 1 and 2) in the present project are very suitable for the ML-MCTDH method, which has been proven to be successful in quantum dynamics calculations of systems with a large number of degrees of freedom. It is in fact the ML-MCTDH method which links the two subprojects. This very powerful method has to be further developed and adapted to relevant problems.

• DFG Programme: Research Grants