TY  - BOOK
AU  - Baldock,Robert John Nicholas
ED  - SpringerLink (Online service)
TI  - Classical Statistical Mechanics with Nested Sampling
T2  - Springer Theses, Recognizing Outstanding Ph.D. Research,
SN  - 9783319667690
AV  - QC174.7-175.36 
U1  - 621 23
PY  - 2017///
CY  - Cham
PB  - Springer International Publishing, Imprint: Springer
KW  - Statistical physics
KW  - Dynamical systems
KW  - Phase transitions (Statistical physics)
KW  - Physics
KW  - Complex Systems
KW  - Phase Transitions and Multiphase Systems
KW  - Numerical and Computational Physics, Simulation
KW  - Statistical Physics and Dynamical Systems
N1  - 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; Available to subscribing member institutions only. Доступно лише організаціям членам підписки
N2  - 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 the finite temperature properties of materials. In principle, the macroscopic phases of matter are related to the microscopic interactions of atoms by statistical mechanics and the partition function. In practice, direct calculation of the partition function has proved infeasible for realistic models of atomic interactions, even with modern atomistic simulation methods. The thesis also shows how the output of nested sampling calculations can be processed to calculate the complete PVT (pressure–volume–temperature) equation of state for a material, and applies the nested sampling algorithm to calculate the pressure–temperature phase diagrams of aluminium and a model binary alloy
UR  - https://doi.org/10.1007/978-3-319-66769-0
ER  -