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12473758
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150518s2015 gw | o |||| 0|eng d
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9783319163758
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978-3-319-16375-8
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7
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10.1007/978-3-319-16375-8
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doi
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(DE-He213)978-3-319-16375-8
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12473758
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T57-57.97
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bicssc
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MAT003000
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bisacsh
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519
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23
100
1
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Leimkuhler, Ben.
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1
0
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Molecular Dynamics
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[electronic resource] :
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With Deterministic and Stochastic Numerical Methods /
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by Ben Leimkuhler, Charles Matthews.
264
1
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Cham :
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Springer International Publishing :
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Imprint: Springer,
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2015.
300
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XXII, 443 p. 95 illus., 71 illus. in color :
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online resource.
336
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text
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txt
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rdacontent
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computer
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c
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rdamedia
338
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online resource
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cr
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rdacarrier
347
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text file
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PDF
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rda
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1
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Interdisciplinary Applied Mathematics,
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0939-6047 ;
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39
505
0
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1.Introduction -- 2.Numerical Integrators -- 3.Analyzing Geometric Integrators -- 4.The Stability Threshold -- 5.Phase Space Distributions and Microcanonical Averages -- 6. The Canonical Distribution and Stochastic Differential Equations -- 7. Numerical Methods for Stochastic Molecular Dynamics -- 8. Extended Variable Methods -- References -- Index.
506
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Access restricted by licensing agreement.
520
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This book describes the mathematical underpinnings of algorithms used for molecular dynamics simulation, including both deterministic and stochastic numerical methods. Molecular dynamics is one of the most versatile and powerful methods of modern computational science and engineering and is used widely in chemistry, physics, materials science and biology. Understanding the foundations of numerical methods means knowing how to select the best one for a given problem (from the wide range of techniques on offer) and how to create new, efficient methods to address particular challenges as they arise in complex applications. Aimed at a broad audience, this book presents the basic theory of Hamiltonian mechanics and stochastic differential equations, as well as topics including symplectic numerical methods, the handling of constraints and rigid bodies, the efficient treatment of Langevin dynamics, thermostats to control the molecular ensemble, multiple time-stepping, and the dissipative particle dynamics method. .
590
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Access is available to the Yale community.
650
0
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Mathematics.
700
1
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Matthews, Charles.
710
2
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SpringerLink (Online service)
730
0
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Springer ebooks.
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Springer eBooks
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0
8
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Printed edition:
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9783319163741
830
0
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Interdisciplinary applied mathematics ;
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39.
852
8
0
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Online Resource
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4
0
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Online book
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https://yale.idm.oclc.org/login?URL=http://dx.doi.org/10.1007/978-3-319-16375-8
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T57-57.97
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Yale Internet Resource
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Yale Internet Resource >> None|DELIM|12617319
905
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online resource
907
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2015-06-03T14:07:49.000Z
946
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DO NOT EDIT. DO NOT EXPORT.
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4
0
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http://dx.doi.org/10.1007/978-3-319-16375-8