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Michele Ceriotti, Physical and Theoretical Chemistry Laboratory, University of Oxford
Thursday 31 January 2013, 16:00-17:00
Nuclear quantum effects, path integrals and coloured noise
- đ¤ Speaker: Michele Ceriotti, Physical and Theoretical Chemistry Laboratory, University of Oxford
- đ Date & Time: Thursday 31 January 2013, 16:00 - 17:00
- đ Venue: Mott Seminar Room, Cavendish Laboratory
Abstract
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.
Series This talk is part of the Physics and Chemistry of Solids Group series.
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