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Non-equilibrium ring-polymer molecular dynamics

Welsch, Ralph and Althorpe, Stuart and Miller, Thomas (2016) Non-equilibrium ring-polymer molecular dynamics. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA.

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During the last decade the Ring-Polymer Mol. Dynamics (RPMD) approach has proven to be an efficient method to approx. simulate quantum mech. effects in chem. systems. Based on the path integral formulation, RPMD incorporates quantum effects using classical trajectories in an extended ring-polymer phase space. It exhibits appealing features including preservation of detailed balance, being exact in several limiting cases and it can be run efficiently exploiting techniques known from mol. dynamics. However, the current formalism has been limited to the calcn. of correlation functions assocd. with the equil. Boltzmann distribution. In this talk the extension of the RPMD approach to simulate processes with non-equil. initial conditions is discussed.

Item Type:Conference or Workshop Item (Paper)
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Miller, Thomas0000-0002-1882-5380
Additional Information:© 2016 American Chemical Society.
Record Number:CaltechAUTHORS:20160331-123959380
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:65806
Deposited By: Tony Diaz
Deposited On:31 Mar 2016 19:50
Last Modified:03 Oct 2019 09:50

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