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 zeropoint energy, tunnelling, etc.
Path integral methods are the stateoftheart technique to model quantum nuclei, but they are computationally very demanding. Here I will discuss how a correlatednoise 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 Physics and Chemistry of Solids Group series.
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