Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 28: Focussed Session: Frontiers of Electronic Structure Theory III (jointly with HL and TT)

O 28.7: Vortrag

Dienstag, 12. März 2013, 12:30–13:00, H36

Nuclear quantum effects in first principles molecular dynamics by colored-noise thermostats — •Michele Ceriotti — University of Oxford, United Kingdom

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 behavior, which manifests itself as sizable zero-point energy, tunnelling, isotope effects, 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. I will also present applications to the simulation of nuclear quantum effects in hydrogen-bonded materials by ab initio molecular dynamics.