144 citations · 246 across the 2 of their papers we have counts for
6 papers
Path-integral dynamics of water using curvilinear centroids
George Trenins, Michael J. Willatt, Stuart C. Althorpe
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian,…
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
George Trenins, Stuart C. Althorpe
It was shown recently that smooth and continuous "Matsubara" phase-space loops follow a quantum-Boltzmann-conserving classical dynamics when decoupled from non-smooth distributions…
Tunneling-splittings from path-integral molecular dynamics using a Langevin thermostat
C L Vaillant, D J Wales, S C Althorpe
We report an improved method for the calculation of tunneling splittings between degenerate configurations in molecules and clusters using path-integral molecular dynamics (PIMD).…
An alternative derivation of ring-polymer molecular dynamics transition-state theory
Timothy J. H. Hele, Stuart C. Althorpe
In a previous article [J. Chem. Phys. 138, 084108 (2013)], we showed that the limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the limit of…
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…