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Figure showing tunnelling dynamics in water hexamer

Research Areas

  • Ring-polymer molecular dynamics
  • Semiclassical instanton theory
  • Quantum-mechanical tunnelling in water clusters
  • Nonadiabatic quantum dynamics with classical trajectories
  • Nonadiabatic rate theory
  • Ultrafast dynamics of molecules

Latest News

How do conical intersections affect chemical reactions?

Tunnelling speeds up the reactions, but the geometric phase effect slows them down again.  This recent project in the group was covered in Chemistry World.

Understanding the tunnelling in molecules with classical trajectories and rigorous asymptotic analysis.

We introduce a new approach for calculating perturbative corrections to the ring-polymer instanton approximation to tunneling splittings (RPI+PC) by computing higher-order terms in the asymptotic expansion in ℏ. Our method improves upon the existing instanton theory approach by using information on the third and fourth derivatives of the potential along the tunneling path to include additional anharmonic effects

Machine Learning of a Double-Valued Function

We describe an algorithm for learning objects in quantum chemistry such as nonadiabatic coupling vectors, which are double-valued near concial intersections.

Latest Publications

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