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Nuclear quantum effects, path integrals and coloured noise

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Oftentimes atomistic computer simulations treat atomic nuclei as purely classical particles, even when the electronic structure problem is treated quantum mechanically. This is a very good approximation when the system contains only heavy atoms. However, lighter nuclei such as hydrogen exhibit a strong quantum behaviour, which manifests itself as sizable zero-point energy, tunnelling, etc. Path integral methods are the state-of-the-art technique to model quantum nuclei, but they are computationally very demanding. Here I will discuss how a correlated-noise Langevin dynamics can be used to approximate nuclear quantum effects inexpensively, and how it can reduce by an order of magnitude the cost of quantitatively accurate path integral molecular dynamics.

This talk is part of the Surfaces, Microstructure and Fracture Group series.

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