Seminar Series & HPC Café: Computation & Data
29. Oct @ 16:00 – 18:00
16:00-17:00: Scientific Talk by Philipp Marienhagen (HSU/UniBw H)
Thermodynamic properties of quantum fluids: Path integral Monte Carlo simulations of helium and neon using ab initio potentials
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.
17:00-18:00: HPC Café with Ruben Horn (HSU/UniBw H)
What is the HPC Café?
At the HPC Café, we offer you practical support in aspects of High Performance Computing and related fields – using a peer-to-peer approach. This means you can bring your specific questions, whether they’re about software, code optimization, or parallelization as well as specific questions regarding ANSYS, GNU, User Spack – you name it. We will help you directly or connect you with other researchers facing similar challenges.
Our offer is open to all user groups – whether you’re a beginner or an advanced user. Even if you are reading about HPC for the first time and you are interested in more information, the HPC Café is just the right space for you to connect with people working in this field.
Stop by, bring your cup of coffee and your challenges, and let’s find solutions together!