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HDQM-MCT

Quantum dynamics with MCTDH: vibrational eigenstates of Malonaldehyde and the hydrated hydroxide anion

Chemistry

Universität Heidelberg

Physikalisch-Chemisches Institut, Theoretische Chemie

We propose the calculation of the linear absorption spectrum of the extended zundel cation (protonated water hexamer) in the infrared regime using full-dimensional quantum-mechanical wavefunctions. Recently, the group of Dominik Marx (Bochum University) developed a library routine based on machine learning for calulating the potential energy surface and dipole moments for this system. To plan to use this surface but need to re-cast the output of the routine into a sum-of-products form, i.e., a compact tensor representation. This is a highly demanding task. Once having compact representations of the potential and dipole surcaces we plan to calculate the absorpion spectra and assign peaks using the Heidelberg MCTDH package