Berlin 2015 – scientific programme
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DY: Fachverband Dynamik und Statistische Physik
DY 56: Poster - Statistical Physics
DY 56.1: Poster
Thursday, March 19, 2015, 16:00–18:00, Poster A
From classical to quantum and back: Hamiltonian coupling of classical and Path Integral models of atoms — Karsten Kreis1,2, Davide Donadio1, Kurt Kremer1, and •Raffaello Potestio1 — 1Max Planck Institute for Polymer Research, Mainz, Germany — 2Graduate School Materials Science in Mainz, Mainz, Germany
Quantum delocalization of atomic nuclei affects the physical properties not only of low temperature systems, such as superfluid helium, but also of room temperature molecules containing light atoms. An accurate modeling of these effects can be achieved making use of the Path Integral formulation of Quantum Mechanics, which is however computationally very demanding. By restricting this numerically expensive description to a small region of space, while modeling the remaining atoms as classical particles, the amount of computational resources required for a simulation can be significantly reduced. In the present work we derive a Hamiltonian formulation for a bottom-up, theoretically solid coupling between a classical model and a Path Integral description of the same system. The validity of this approach is demonstrated by means of simulations of low temperature parahydrogen.