62 citations · 185 across the 11 of their papers we have counts for
4 papers · 1 filter
Heat capacity estimators for random series path-integral methods by finite-difference schemes
Cristian Predescu, Dubravko Sabo, J. D. Doll +1
Previous heat capacity estimators used in path integral simulations either have large variances that grow to infinity with the number of path variables or require the evaluation of…
Numerical implementation of some reweighted path integral methods
Cristian Predescu, Dubravko Sabo, J. D. Doll
The reweighted random series techniques provide finite-dimensional approximations to the quantum density matrix of a physical system that have fast asymptotic convergence. We study…
Energy estimators for random series path-integral methods
Cristian Predescu, Dubravko Sabo, J. D. Doll +1
We perform a thorough analysis on the choice of estimators for random series path integral methods. In particular, we show that both the thermodynamic (T-method) and the direct (H-…
Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures
Dubravko Sabo, J. D. Doll, David L. Freeman
We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is expl…