Highly Degenerate Diffusions For Sampling Molecular Systems
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Highly Degenerate Diffusions For Sampling Molecular Systems
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Author : Emad Noorizadeh
language : en
Publisher:
Release Date : 2010
Highly Degenerate Diffusions For Sampling Molecular Systems written by Emad Noorizadeh and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with categories.
This work is concerned with sampling and computation of rare events in molecular systems. In particular, we present new methods for sampling the canonical ensemble corresponding to the Boltzmann-Gibbs probability measure. We combine an equation for controlling the kinetic energy of the system with a random noise to derive a highly degenerate diffusion (i.e. a diffusion equation where diffusion happens only along one or few degrees of freedom of the system). Next the concept of hypoellipticity is used to show that the corresponding Fokker-Planck equation of the highly degenerate diffusion is well-posed, hence we prove that the solution of the highly degenerate diffusion is ergodic with respect to the Boltzmann-Gibbs measure. We find that the new method is more efficient for computation of dynamical averages such as autocorrelation functions than the commonly used Langevin dynamics, especially in systems with many degrees of freedom. Finally we study the computation of free energy using an adaptive method which is based on the adaptive biasing force technique.
Molecular Dynamics
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Author : Ben Leimkuhler
language : en
Publisher: Springer
Release Date : 2015-05-18
Molecular Dynamics written by Ben Leimkuhler and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-05-18 with Mathematics categories.
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.
Accelerated Sampling Methods For High Dimensional Molecular Systems
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Author : Michael O'Connor
language : en
Publisher:
Release Date : 2019
Accelerated Sampling Methods For High Dimensional Molecular Systems written by Michael O'Connor and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with categories.
Characterization Of High Temperature Vapors And Gases
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Author : John W. Hastie
language : en
Publisher:
Release Date : 1979
Characterization Of High Temperature Vapors And Gases written by John W. Hastie and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1979 with Gases at high temperatures categories.
Molecular Electronics
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Author : Mahler
language : en
Publisher: CRC Press
Release Date : 2020-08-11
Molecular Electronics written by Mahler and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-11 with Science categories.
Integrating molecular physics and information theory, this work presents molecular electronics as a method for information storage and retrieval that incorporates nanometer-scaled systems, uses microscopic particles and exploits the laws of quantum mechanics. It furnishes application examples employing properties of distinct molecules joined together to a macroscopic ensemble of virtually identical units.
Laser Spectroscopy
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Author :
language : en
Publisher:
Release Date : 1995
Laser Spectroscopy written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Laser spectroscopy categories.
Energy Research Abstracts
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Author :
language : en
Publisher:
Release Date : 1989
Energy Research Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with Power resources categories.
Stochastic Dynamics Out Of Equilibrium
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Author : Giambattista Giacomin
language : en
Publisher: Springer
Release Date : 2019-06-30
Stochastic Dynamics Out Of Equilibrium written by Giambattista Giacomin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-06-30 with Mathematics categories.
Stemming from the IHP trimester "Stochastic Dynamics Out of Equilibrium", this collection of contributions focuses on aspects of nonequilibrium dynamics and its ongoing developments. It is common practice in statistical mechanics to use models of large interacting assemblies governed by stochastic dynamics. In this context "equilibrium" is understood as stochastically (time) reversible dynamics with respect to a prescribed Gibbs measure. Nonequilibrium dynamics correspond on the other hand to irreversible evolutions, where fluxes appear in physical systems, and steady-state measures are unknown. The trimester, held at the Institut Henri Poincaré (IHP) in Paris from April to July 2017, comprised various events relating to three domains (i) transport in non-equilibrium statistical mechanics; (ii) the design of more efficient simulation methods; (iii) life sciences. It brought together physicists, mathematicians from many domains, computer scientists, as well as researchers working at the interface between biology, physics and mathematics. The present volume is indispensable reading for researchers and Ph.D. students working in such areas.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1995
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995 with Aeronautics categories.
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Publications Of The National Institute Of Standards And Technology Catalog
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Author : National Institute of Standards and Technology (U.S.)
language : en
Publisher:
Release Date : 1994
Publications Of The National Institute Of Standards And Technology Catalog written by National Institute of Standards and Technology (U.S.) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with categories.