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Classical statistical mechanics with...

Baldock, Robert John Nicholas.

Classical statistical mechanics with nested sampling

Record Type:	Electronic resources : Monograph/item
Title/Author:	Classical statistical mechanics with nested samplingby Robert John Nicholas Baldock.
Author:	Baldock, Robert John Nicholas.
Published:	Cham :Springer International Publishing :2017.
Description:	xii, 144 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
Subject:	Statistical mechanics.
Online resource:	http://dx.doi.org/10.1007/978-3-319-66769-0
ISBN:	9783319667690$q(electronic bk.)

Classical statistical mechanics with nested sampling
Baldock, Robert John Nicholas.

Classical statistical mechanics with nested sampling[electronic resource] /by Robert John Nicholas Baldock. - Cham :Springer International Publishing :2017. - xii, 144 p. :ill., digital ;24 cm. - Springer theses, recognizing outstanding Ph.D. research,2190-5053. - Springer theses, recognizing outstanding Ph.D. research..

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.

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.

ISBN: 9783319667690$q(electronic bk.)

Standard No.: 10.1007/978-3-319-66769-0doiSubjects--Topical Terms:

191064
Statistical mechanics.

LC Class. No.: QC174.8

Dewey Class. No.: 530.132

Classical statistical mechanics with nested sampling
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100 1 $a Baldock, Robert John Nicholas. $3 797654
245 1 0 $a Classical statistical mechanics with nested sampling $h [electronic resource] / $c by Robert John Nicholas Baldock.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2017.
300 $a xii, 144 p. : $b ill., digital ; $c 24 cm.
490 1 $a Springer theses, recognizing outstanding Ph.D. research, $x 2190-5053
505 0 $a 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.
520 $a 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.
650 0 $a Statistical mechanics. $3 191064
650 1 4 $a Physics. $3 179414
650 2 4 $a Complex Systems. $3 558544
650 2 4 $a Phase Transitions and Multiphase Systems. $3 402450
650 2 4 $a Numerical and Computational Physics, Simulation. $3 758154
650 2 4 $a Statistical Physics and Dynamical Systems. $3 760415
710 2 $a SpringerLink (Online service) $3 273601
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830 0 $a Springer theses, recognizing outstanding Ph.D. research. $3 563311
856 4 0 $u http://dx.doi.org/10.1007/978-3-319-66769-0
950 $a Physics and Astronomy (Springer-11651)