Classical Statistical Mechanics with Nested Sampling

• Main Author: Baldock, Robert John Nicholas (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Cham : Springer International Publishing : Imprint: Springer, 2017.
• Series: Springer Theses, Recognizing Outstanding Ph.D. Research,
• Subjects: Physics.; System theory.; Phase transitions (Statistical physics).; Complex Systems.; Phase Transitions and Multiphase Systems.; Numerical and Computational Physics, Simulation.; Statistical Physics and Dynamical Systems.

This thesis develops a nested sampling algorithm into a black box tool for directly calculating the partition function, and thus the complete phase diagram of a material, from the interatomic potential energy function. It represents a significant step forward in our ability to accurately describe th...

Table of Contents:

• Introduction
• A Primer in Probability
• Phase Space Probability Distributions for Various External Conditions
• Relating Probability Density Functions to the Behaviour of Systems
• The Strategy of Nested Sampling
• Nested Sampling for Materials
• Equations of State
• Parallelising Nested Sampling
• Hamiltonian Monte Carlo for the Canonical Distribution
• Hamiltonian Monte Carlo for Nested Sampling
• Conclusion of Thesis and Further Work.