Free energy differences : Representations, estimators, and sampling strategies

Details Free energy differences : Representations, estimators, and sampling strategies Free energy differences : Representations, estimators, and sampling strategies

2004-09-23

arxiv.org/abs/cond-mat/0409613v1

Physics

Condensed Matter

Statistical Mechanics

Ph.D. Thesis, University of Edinburgh, pdflatex, bibtex

Scientific paper

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

Affiliated with

Also associated with

No associations

Rating

Free energy differences : Representations, estimators, and sampling strategies does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Free energy differences : Representations, estimators, and sampling strategies, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Free energy differences : Representations, estimators, and sampling strategies will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-77418