Classical Statistical Mechanics with Nested Sampling
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...
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| Language: | English |
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Cham :
Springer International Publishing : Imprint: Springer,
2017.
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| Edition: | 1st ed. 2017. |
| Series: | Springer Theses, Recognizing Outstanding Ph.D. Research,
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| Online Access: | https://doi.org/10.1007/978-3-319-66769-0 |
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.