Bringing Quantum Mechanics for Electrons and Nuclei to Larger Scales

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• Dr Mariana Rossi, Max Planck Institute
• Wednesday 25 May 2022, 14:30-15:30
• Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

If you have a question about this talk, please contact Lisa Masters.

https://zoom.us/j/97412460697?pwd=SkZzdjZGNFUyakg2RkpwMnRCWkZ3dz09 Meeting ID: 974 1246 0697 Passcode: 804768

The inclusion of nuclear motion, including quantum effects like zero-point-energy and tunneling in high-dimensional anharmonic systems, represents a considerable challenge in atomistic simulations. I will discuss methodology based on the combination of electronic structure theory and the path integral formalism that is fully applicable to systems where a high number of anharmonic degrees of freedom are relevant. As paradigmatic examples, I will discuss effects of nuclear motion on the charge transfer at hybrid material interfaces, intramolecular hydrogen transfer dynamics, and the impact of electronic friction on tunnelling reactions in metallic environments.

This talk is part of the Theory - Chemistry Research Interest Group series.

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