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...

Πλήρης περιγραφή

Λεπτομέρειες βιβλιογραφικής εγγραφής
Κύριος συγγραφέας: Baldock, Robert John Nicholas (Συγγραφέας)
Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
Γλώσσα:English
Έκδοση: Cham : Springer International Publishing : Imprint: Springer, 2017.
Σειρά:Springer Theses, Recognizing Outstanding Ph.D. Research,
Θέματα:
Διαθέσιμο Online:Full Text via HEAL-Link
Πίνακας περιεχομένων:
  • 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.