HIP NEWS January 11th 2016
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DEPARTMENT OF PHYSICS / HIP JOINT COLLOQUIA / SEMINARS
Friday 15 January 2016 at 10.15 in A315
Tapio Rantala (Tampere, Note day!)
Path integral quantum Monte Carlo simulation of atomic matter
Abstract: Feynman path integral approach to quantum mechanics and Monte Carlo simulations allow straightforward study of quantum many-body systems. Propagation of a quantum system in imaginary time (DMC, PIMC) can be used to find eigenstates or simulate thermal equilibrium, for example. I will present novel applications of PIMC to first-principles calculations of small molecules and simulation of a dissociation/recombination chemical reaction. Propagation in real time (RTPI), on the other hand, leads to conventional coherent quantum dynamics. Recently, we also found the incoherent propagation as a novel numerical tool for finding stationary states. I will present our first simulations of model systems in the way towards atoms and molecules. With Monte Carlo simulations the “fermion sign problem” arises as the major obstacle for simulations of large atomic systems. This and other development topics including possible extensions will be discussed.
F. Rennecke 8.2. – 11.2. (AV)