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SUMMARY:Bringing Quantum Mechanics for Electrons and Nuclei to Larger Scal
 es - Dr Mariana Rossi\, Max Planck Institute 
DTSTART:20220525T133000Z
DTEND:20220525T143000Z
UID:TALK169391@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The inclusion of nuclear motion\, including quantum effects li
 ke zero-point-energy and tunneling in high-dimensional anharmonic systems\
 , represents a considerable challenge in atomistic simulations. I will dis
 cuss methodology based on the combination of electronic structure theory a
 nd the path integral formalism that is fully applicable to systems where a
  high number of anharmonic degrees of freedom are relevant. As paradigmati
 c examples\, I will discuss effects of nuclear motion on the charge transf
 er at hybrid material interfaces\, intramolecular hydrogen transfer dynami
 cs\, and the impact of electronic friction on tunnelling reactions in meta
 llic environments.\n
LOCATION:Wolfson Lecture Theatre\, Dept of Chemistry and Zoom
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