Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 23: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 23.7: Talk

Wednesday, April 3, 2019, 12:00–12:15, H44

Advanced Path Integral Methods - Beyond the Benchmarks — •Venkat Kapil and Michele Ceriotti — Institute of Materials,Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

The precise description of quantum nuclear fluctuations in atomistic simulations is possible by employing path integral techniques. However, many challenges such as the high computational cost of running path integral simulations and the overhead of implementation of path integral methods in electronic structure packages, have prevented their widespread use. In this talk, I will present molecular dynamics (MD) methods based on advanced MD integrators and high order factorizations of the Boltzmann operator that reduce the computational cost of path integral simulations, and their implementation in i-PI. Going beyond benchmarks, I will demonstrate their improved convergence in obtaining accurate estimates of the heat capacity of metal organic frameworks, and proton momentum distribution for various phases of water at a fraction of the computational cost that would be required if using conventional techniques.