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|Title: ||Free energy differences : Representations, estimators, and sampling strategies|
|Authors: ||Acharya, Arjun R|
|Supervisor(s): ||Bruce, Alastair D|
|Issue Date: ||Oct-2004|
|Publisher: ||The University of Edinburgh: College of Science and Engineering: School of 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|
|Appears in Collections:||Physics thesis and dissertation collection|
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