Pair correlation function integrals: Computation and use

Pair correlation function integrals: computation and use.

We describe a method for extending radial distribution functions obtained from molecular simulations of pure and mixed molecular fluids to arbitrary distances. The method allows total correlation function integrals to be reliably calculated from simulations of relatively small systems. The long-distance behavior of radial distribution functions is determined by requiring that the corresponding ...

Pair Correlation Function Realizability: Lattice Model Implications†

Despite their long history in experiment, simulation, and analytical theory, pair correlation functions that describe local order in many-body systems still retain a legacy of mathematical mysteries. One such open question concerns “realizability” of a given candidate pair correlation function, namely whether it actually represents the pair correlation for some spatial distribution of particles...

Pair Correlation Function of Wilson Loops

We give a path integral prescription for the pair correlation function of Wilson loop observables on the worldvolume of a Dbrane in the bosonic string theory in flat spacetime. We determine the coefficient of the 1/R term in the static heavy quark potential from the static pair correlation function of Wilson lines at small spatial separation in the critical string theory. We verify that the pai...

Use of ParInt for Parallel Computation of Statistics Integrals

We present applications of ParInt, a package of Parallel and distributed multivariate Integration algorithms. The integrals arise in Bayesian statistical computation. The integrals are transformed according to the methods of Genz and Kass 10]. The parallel integration algorithms are based on subregion partitioning. An overview of ParInt and its graphical user interface is given and the parallel...

Computation of contour integrals