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Two algorithms to compute projected correlation functions in molecular simulations

Abstract : An explicit derivation of the Mori-Zwanzig orthogonal dynamics of observables is presented and leads to two practical algorithms to compute exactly projected observables (e.g., random noise) and projected correlation function (e.g., memory kernel) from a molecular dynamics trajectory. The algorithms are then applied to study the diffusive dynamics of a tagged particle in a Lennard-Jones fluid, the properties of the associated random noise, and a decomposition of the corresponding memory kernel.
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https://hal.sorbonne-universite.fr/hal-01078959
Contributor : Benjamin Rotenberg <>
Submitted on : Thursday, October 30, 2014 - 6:11:16 PM
Last modification on : Tuesday, December 8, 2020 - 3:39:27 AM
Long-term archiving on: : Monday, February 2, 2015 - 4:15:15 PM

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  • HAL Id : hal-01078959, version 1

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A. Carof, Rodolphe Vuilleumier, Benjamin Rotenberg. Two algorithms to compute projected correlation functions in molecular simulations. Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.124103. ⟨hal-01078959⟩

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