The effects of quantum protons in hydrogen bonded systems

The effects of quantum protons in hydrogen bonded systems

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Roberto Car, Princeton University
Jadwin Hall 343

Feynman's path integral formulation of equilibrium statistical mechanics allows us to include nuclear quantum effects in computer simulations. This is particularly important when dealing with light particles like the protons participating in hydrogen bonds. In this seminar I will discuss the special challenges posed by proton tunneling events and will review semi-classical approximations that could simplify the calculations.