Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.

By Ian R. Craig, David E. Manolopoulos. Journal of Chemical Physics, 2004

756 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Statistical and Nonlinear Physics

View Paper: https://www.semanticscholar.org/paper/76a636b782730b69df63a9150d2fc4955939f29a

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In Atomic and Molecular Physics, and Optics

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Citations in the corpus

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. (2013, methodology): “When the potential V(q) is that of a simple harmonic oscillator, it is straightforward to show (8) that Equation 11 will give the exact quantum mechanical result (in the limit as n → ∞) for all correlation functions of the form c̃Aq (t) and c̃q B (t).”
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics (2016, positive): “In fact, many of the core features of OpenMM are actually implemented as plugins, including its implementations of the AMOEBA force field [27], ring polymer molecular dynamics (RPMD) [28], and polarizable Drude particles [29].”
i-PI: A Python interface for ab initio path integral molecular dynamics simulations (2014, background): “…of the most abundant isotope [28], and a displaced-path estimator for the particle momentum distribution [29]; • the infrastructure that is needed to perform ring polymer molecular dynamics (RPMD) [30, 31] and centroid molecular dynamics (CMD) [32, 33] approximate quantum dynamics calculations.”
An overview of the Amber biomolecular simulation package (2013, methodology): “…based on the path-integral formalism are also available: (1) centroid molecular dynamics (CMD) 44 , 45 and ring polymer molecular dynamics (RPMD) 46 , 47 to perform approximate quantum dynamical calculations, these two methods can be used to calculate quantum time-correlation functions plus…”
Quantum nature of the hydrogen bond (2011, methodology): “This method provides a reasonable estimate of the frequency, and it is free of the deficiency in the path integral based approaches, like centroid molecular dynamics (39) and ring-polymer molecular dynamics (40), especially at low temperatures, as recently pointed out in refs.”