281 citations · 650 across the 10 of their papers we have counts for
8 papers · 1 filter
Quantum free energy differences from non-equilibrium path integrals: II. Convergence properties for the harmonic oscillator
Ramses van Zon, Lisandro Hernandez de la Pena, Gilles H. Peslherbe +1
Non-equilibrium path integral methods for computing quantum free energy differences are applied to a quantum particle trapped in a harmonic well of uniformly changing strength with…
Quantum free energy differences from non-equilibrium path integrals: I. Methods and numerical application
Ramses van Zon, Lisandro Hernandez de la Pena, Gilles H. Peslherbe +1
The imaginary-time path integral representation of the canonical partition function of a quantum system and non-equilibrium work fluctuation relations are combined to yield methods…
Efficient algorithms for rigid body integration using optimized splitting methods and exact free rotational motion
Ramses van Zon, Igor P. Omelyan, Jeremy Schofield
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using…
Discontinuous Molecular Dynamics for Rigid Bodies: Applications
Lisandro Hernandez de la Pena, Ramses van Zon, Jeremy Schofield +1
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of meth…
Discontinuous Molecular Dynamics for Semi-Flexible and Rigid Bodies
Lisandro Hernandez de la Pena, Ramses van Zon, Jeremy Schofield +1
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different…
Mode-coupling theory for multiple-time correlation functions of tagged particle densities and dynamical filters designed for glassy systems
Ramses van Zon, Jeremy Schofield
The theoretical framework for higher-order correlation functions involving multiple times and multiple points in a classical, many-body system developed by Van Zon and Schofield [P…