Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 27: Computational Materials Modelling - Electronic structure approaches

MM 27.2: Vortrag

Dienstag, 21. März 2017, 10:30–10:45, IFW B

High-order path integrals made easy — •Venkat Kapil1, Jörg Behler2, and Michele Ceriotti11Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland — 2Lehrstuhl f ur Theoretische Chemie, Ruhr-Universit at Bochum, Bochum, Germany

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approaches have been suggested to reduce the required number of replicas. Among these, high-order factorization of the Boltzmann operator are particularly attractive for high-precision and low-temperature scenarios. Unfortunately, to date several technical challenges have prevented a widespread use of these approaches to study nuclear quantum effects in condensed-phase systems. Here we introduce an inexpensive molecular dynamics scheme that overcomes these limitations, thus making it possible to exploit the improved convergence of high-order path integrals without having to sacrifice the stability, convenience and flexibility of conventional second-order techniques. The capabilities of the method are demonstrated by simulations of liquid water and ice, as described by a neural-network potential fitted to dispersion-corrected hybrid density functional theory calculations.

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