Contact info
SciNet High
Performance Computing Consortium
University of Toronto
Toronto, Canada
previously:
Chemical
Physics Theory Group
Research interest
- Molecular dynamics simulations
- Parallel computing
- Accurate and stable integration methods
- Simulations of quantum systems
- Non-equilibrium systems (Brownian motion, fluctuation relations)
- Heterogeneous dynamics in fluids, glasses and undercooled liquids
Selected publications
-
Mapping
quantum-classical Liouville equation: Projectors and
trajectories
J. Chem. Phys. 136, 084101 (2012), with Aaron Kelly, Jeremy Schofield, and Raymond Kapral -
Constructing
smooth potentials of mean force, radial distribution
functions and probability densities from sampled data,
J. Chem. Phys. 132, 154110 (2010), with J. Schofield. -
Quantum
free energy differences from non-equilibrium
path-integrals: I. Methods and numerical
application
Phys. Rev. E 78, 041103 (2008), with L. Hernández de la Peña, G. H. Peslherbe and J. Schofield. -
Event-driven dynamics
of rigid bodies interacting via discretized potentials
J. Chem. Phys. 128, 154119 (2008), with J. Schofield. -
Numerical
implementation of the exact dynamics of free rigid
bodies
J. Comput. Phys. 225, 145 (2007), with J. Schofield. -
Extension
of the fluctuation theorem
Phys. Rev. Lett. 91, 110601 (2003), with E.G.D. Cohen. -
Mode
coupling theory for multiple-point and multiple-time correlation functions
Phys. Rev. E 65, 011106 (2002), with J. Schofield.