Application of optimal prediction to molecular dynamics

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Optimal prediction is a general system reduction technique for large sets of differential equations. In this method, which was devised by Chorin, Hald, Kast, Kupferman, and Levy, a projection operator formalism is used to construct a smaller system of equations governing the dynamics of a subset of the original degrees of freedom. This reduced system consists of an effective Hamiltonian dynamics, augmented by an integral memory term and a random noise term. Molecular dynamics is a method for simulating large systems of interacting fluid particles. In this thesis, I construct a formalism for applying optimal prediction to molecular dynamics, producing ... continued below

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142 pages

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Barber IV, John Letherman December 1, 2004.

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Description

Optimal prediction is a general system reduction technique for large sets of differential equations. In this method, which was devised by Chorin, Hald, Kast, Kupferman, and Levy, a projection operator formalism is used to construct a smaller system of equations governing the dynamics of a subset of the original degrees of freedom. This reduced system consists of an effective Hamiltonian dynamics, augmented by an integral memory term and a random noise term. Molecular dynamics is a method for simulating large systems of interacting fluid particles. In this thesis, I construct a formalism for applying optimal prediction to molecular dynamics, producing reduced systems from which the properties of the original system can be recovered. These reduced systems require significantly less computational time than the original system. I initially consider first-order optimal prediction, in which the memory and noise terms are neglected. I construct a pair approximation to the renormalized potential, and ignore three-particle and higher interactions. This produces a reduced system that correctly reproduces static properties of the original system, such as energy and pressure, at low-to-moderate densities. However, it fails to capture dynamical quantities, such as autocorrelation functions. I next derive a short-memory approximation, in which the memory term is represented as a linear frictional force with configuration-dependent coefficients. This allows the use of a Fokker-Planck equation to show that, in this regime, the noise is {delta}-correlated in time. This linear friction model reproduces not only the static properties of the original system, but also the autocorrelation functions of dynamical variables.

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142 pages

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OSTI as DE00838987

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  • Other Information: TH: Thesis (Ph.D.); Submitted to the University of California at Berkeley, Berkeley, CA 94720 (US)

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  • Report No.: LBNL--56842
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 838987
  • Archival Resource Key: ark:/67531/metadc778968

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  • December 1, 2004

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  • Dec. 3, 2015, 9:30 a.m.

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  • April 1, 2016, 8:39 p.m.

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Barber IV, John Letherman. Application of optimal prediction to molecular dynamics, thesis or dissertation, December 1, 2004; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc778968/: accessed August 19, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.