A fast path integral method for liquid water

Monday, January 12, 2009 - 5:00pm - 5:30pm
EE/CS 3-180
David Manolopoulos (University of Oxford)
We have recently shown how path integral simulations can be
streamlined by decomposing the potential into a sum of rapidly
varying short-range and slowly varying long-range contributions.
In this talk, I will describe an efficient way to perform this
decomposition for systems with electrostatic interactions, and
illustrate the method with an application to a flexible water
model. In the limit of large system size, where the calculation
of long-range forces dominates, the present method enables path
integral (and ring polymer molecular dynamics) simulations of
liquid water to be performed with less than twice the computational
effort of classical molecular dynamics simulations [1,2].

[1] T. E. Markland and D. E. Manolopoulos, J. Chem. Phys.129, 024105 (2008).

[2] T. E. Markland and D. E. Manolopoulos, Chem. Phys. Lett. 464, 256 (2008).
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