Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 15: Poster session I
MM 15.6: Poster
Montag, 7. März 2016, 18:00–20:00, Poster B3
Accelerating path integral molecular dynamics — •Venkat Kapil1 and Michele Ceriotti2 — 1Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland — 2Laboratory of Computational Science and Modelling, Institute of Materials, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
The cost of modelling quantum nature of light nuclei in an ab initio setup is still prohibitive, despite many recent developments that reduce the computational overhead. We illustrate how multiple time step integrators, used simultaneously with ring polymer contraction and appropriate thermostatting schemes, can reduce the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory, virtually to zero. This approach can be used together with other accelerated path integral techniques, such as generalized Langevin equation thermostats or high-order factorizations of the Boltzmann operator.