144 citations · 827 across the 29 of their papers we have counts for
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How to obtain thermostatted ring polymer molecular dynamics from exact quantum dynamics and when to use it
Timothy J. H. Hele
We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the qua…
Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
Timothy J. H. Hele, Yury V. Suleimanov
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-tim…
Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo +1
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the `Classical Wigner' approximation. Here, we show that the f…
Boltzmann-conserving classical dynamics in quantum time-correlation functions: Matsubara dynamics
Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo +1
We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or classical Wigner approximation) results in a classical dynam…