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Title: Free energy differences : representations, estimators, and sampling strategies
Author: Acharya, Arjun R.
ISNI:       0000 0004 2724 9332
Awarding Body: University of Edinburgh
Current Institution: University of Edinburgh
Date of Award: 2004
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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.
Supervisor: Bruce, Alastair ; Ackland, Graeme Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: Phase Mapping ; Phase Switch ; Lattice Switch ; Simulated Tempering ; Weighted Histogram Analysis Method ; Fast Growth ; Jarzynski method ; Umbrella ; Multi-stage ; Multicanonical ; Path Integral Monte Carlo ; Path Sampling ; fluctuation theorem ; equilibrium ; non-equilibrium ; statistical mechanics ; condensed matter ; computational ; crystal ; feynman