Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Coretti, Alessandro; Rondoni, Lamberto; Bonella, Sara

doi:10.3390/e23020146

Cited by 7 publications

(5 citation statements)

References 36 publications

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“…This large value of B is not uncommon in molecular dynamics simulations of particle systems in external magnetic field (see, for example, Refs. [55,62,63]). the so-called magnetoresistance, which is commonly observed for the electrons in semiconductors in the presence of magnetic field and was also reported for ions in previous simulations [55,62].…”

Section: Simulation Set Up and Resultsmentioning

confidence: 99%

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Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Girardier,

Coretti,

Ciccotti

et al. 2021

Preprint

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In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degrees of freedom. In this paper, we discuss a recent algorithm proposed to efficiently and rigorously simulate this type of systems: the Mass-Zero (MaZe) Constrained Dynamics. In MaZe the minimum condition is imposed as a constraint on the auxiliary variables treated as degrees of freedom of zero inertia driven by the physical system. The method is formulated in the Lagrangian framework, enabling the properties of the approach to emerge naturally from a fully consistent dynamical and statistical viewpoint. We begin by presenting MaZe for typical minimization problems where the imposed constraints are holonomic and summarizing its key formal properties, notably the exact Born-Oppenheimer dynamics followed by the physical variables and the exact sampling of the corresponding physical probability density. We then generalize the approach to the case of conditions on the auxiliary variables that linearly involve their velocities. Such conditions occur, for example, when describing systems in external magnetic field and they require to adapt MaZe to integrate semiholonomic constraints. The new development is presented in the second part of this paper and illustrated via a proofof-principle calculation of the charge transport properties of a simple classical polarizable model of NaCl.

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Section: Simulation Set Up and Resultsmentioning

confidence: 99%

“…The value of the field is indicated in code units in this and in the following figures and it corresponds to Bz = 8.11 • 10 6 T in SI units. This large value of B is not uncommon in molecular dynamics simulations of particle systems in external magnetic field (see, for example, Refs [55,62,63]…”

mentioning

confidence: 86%

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Girardier,

Coretti,

Ciccotti

et al. 2021

Preprint

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“…In other words the system has no stationary state. Our example system falls into the class of systems covered by equation (20). Here, we have simulated an ensemble of trajectory segments that are terminated if the particle leaves a selected perimeter around the origin.…”

Section: Linear Non-conservative Forcesmentioning

confidence: 99%

“…These white-noise DFTs offer a considerable degree of flexibility and remain valid for various systems that have previously been studied in search for reversibility-based distributional symmetries and inequalities. Examples range from magnetic forces [18][19][20] to active matter [21,22] and even delayed feedback [23,24]. The treatment of each of these cases poses unique challenges in the framework of stochastic thermodynamics due to the specific nature of time-reversal.…”

Section: Introductionmentioning

confidence: 99%

White-noise fluctuation theorem for Langevin dynamics

et al. 2022

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Fluctuation theorems based on time-reversal have provided remarkable insight into the non-equilibrium statistics of thermodynamic quantities like heat, work, and entropy production. These types of laws impose constraints on the distributions of certain trajectory functionals that reflect underlying dynamical symmetries. In this work, we introduce a detailed fluctuation theorem for Langevin dynamics that follows from the statistics of Gaussian white noise rather than from time-reversal. The theorem, which originates from a point-wise symmetry in phase space, holds individually for each degree of freedom coupled to additive or multiplicative noise. The relation is independent of the phase space distribution generated by the dynamics and can be used to derive a versatile parameter inference algorithm applicable to the a wide range of systems, including non-conservative and non-Markovian ones.

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“…Coretti, Rondoni and Bonetta [ 5 ] derive the fluctuation relation for a dissipative systems subject to parallel electric and magnetic fields for the first time. Unlike earlier work, the authors used a generalized time-reversal mapping so that it was not necessary to reverse the sign of the field to generated trajectory pairs.…”

mentioning

confidence: 99%