Free energy differences : Representations, estimators, and sampling strategies
Statistical Mechanics
2009-09-29 v1 Other Condensed Matter
Computational Physics
Abstract
In this thesis we examine methodologies for determining free energy differences (FEDs) of phases via Monte Carlo simulation. We identify and address three generic issues that arise in FED calculations; the choice of representation, the choice of estimator, and the choice of sampling strategy. In addition we discuss how the classical framework may be extended to take into account quantum effects. Key words: Phase Mapping, Phase Switch, Lattice Switch, Simulated Tempering, Multi-stage, Weighted Histogram Analysis Method, Fast Growth, Jarzynski method, Umbrella, Multicanonical, Path Integral Monte Carlo, Path Sampling, Multihamiltonian, fluctuation theorem
Cite
@article{arxiv.cond-mat/0409613,
title = {Free energy differences : Representations, estimators, and sampling strategies},
author = {Arjun R. Acharya},
journal= {arXiv preprint arXiv:cond-mat/0409613},
year = {2009}
}
Comments
Ph.D. Thesis, University of Edinburgh, pdflatex, bibtex