The goal of the interdisciplinary seminar series Computation & Data at HSU is to bring together researchers and foster exchange on the development of algorithms, methods and software. The seminar series is typically scheduled for the last Wednesday every month, 16:00-17:00, with 1 presentation per hybrid session (digital and at HSU). Immediately after the seminar series, the HPC Café take place.
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The accurate theoretical prediction of thermodynamic properties of atoms and molecules with small mass such as helium and neon requires the consideration of quantum effects of the nuclei. Path integral simulations, based on Feynman’s formulation of quantum mechanics, provide a method to treat nuclei quantum-mechanically within a classical simulation without uncontrolled approximations. We have recently derived equations for all relevant thermodynamic properties for the path integral framework. With the derived expressions, thermodynamic properties such as the speed of sound or Joule-Thomson coefficient can now be calculated fully incorporating quantum effects without uncontrolled approximations.
Simulations are performed for neon and helium using highly accurate ab initio potentials accounting for both pairwise and non-additive three-body interactions. We validate our method for both fluids on the supercritical 80 K isotherms and observe an excellent agreement with recent, precise experimental speed-of-sound data as well as the reference equations of state confirming our approach. With the developed framework it is possible to predict thermodynamic properties in regions of the phase diagram with only limited or less accurate experimental data such as in the liquid phase of neon, for which we perform extensive simulations.
