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Alessandra Iacobucci

Publications and source records attributed to Alessandra Iacobucci.

9 recordsLinked to original sources
arXiv2026

Mathematical analysis and numerical methods for the computation of transport coefficients in molecular dynamics

We review various numerical approaches to compute transport coefficients in molecular dynamics. These approaches can be broadly classified into three groups: (i) nonequilibrium methods based on applying an external driving field to the system, measuring the average response in the system, and evaluating the related linear response coefficient; (ii) approaches reformulating the transport coefficient of interest through a time correlation function for the equilibrium dynamics (the most popular instances being Green--Kubo and Einstein formulas); (iii) transient techniques, where the transport coefficient can be computed by monitoring the return to the steady state of a dynamics perturbed off its stationary distribution. For all three classes of methods, we provide elements of numerical analysis, allowing to estimate or at least quantify the level of numerical errors in the estimator of the transport coefficient; and also briefly present recent attempts to more efficiently compute transport coefficients with variance reduction approaches such as control variates, importance sampling and coupling methods. The computation of transport coefficients remains nonetheless challenging and will continue requiring research efforts in the foreseeable future.

math.NA↗
arXiv2026

Periodically forced pinned anharmonic atom chains

Recent works proved a hydrodynamic limit for periodically forced atom chains with harmonic interaction and pinning, together with momentum flip. When energy is the only conserved quantity, one would expect similar results in the anharmonic case, as conjectured for the temperature profile and energy flux in arXiv:2212.00093. However, outside the harmonic case, explicit computations are generally no longer possible, thus making a rigorous proof of this hydrodynamic limit difficult. Consequently, we numerically investigate the plausibility of this limit for the particular case of a chain with $β$-FPUT interactions and harmonic pinning. We present our simulation results suggesting that the conjectured PDE for the limiting temperature profile and Green--Kubo type formula for the limiting energy current conjectured in arXiv:2212.00093 are correct. We then use this Green--Kubo type formula to investigate the relationship between the energy current and period of the forcing. This relationship is investigated in the case of significant rate of momentum flip, small rate of momentum flip and no momentum flip. We compare the relationship observed in the anharmonic case to that of the harmonic case for which explicit formulae are available.

cond-mat.stat-mech↗
arXiv2021

Thermo-mechanical transport in rotor chains

We study the macroscopic profiles of temperature and angular momentum in the stationary state of chains of rotors under a thermo-mechanical forcing applied at the boundaries. These profiles are solutions of a system of diffusive partial differential equations with boundary conditions determined by the thermo-mechanical forcing. Instead of expensive Monte Carlo simulations of the underlying microscopic dynamics, we perform extensive numerical computations based on a finite difference method for the system of partial differential equations describing the macroscopic steady state. We first present a formal derivation of these stationary equations based on a linear response argument and local equilibrium assumptions. We then study various properties of the solutions to these equations. This allows to characterize the regime of parameters leading to uphill energy diffusion -- a situation in which the energy flows in the direction of the gradient of temperature -- and to identify regions of parameters corresponding to a negative energy conductivity (i.e. a positive linear response of the energy current to a gradient of temperature). The macroscopic equations we derive are consistent with some previous results obtained by numerical simulation of the microscopic physical system, which confirms their validity.

cond-mat.stat-mech↗
arXiv2017

Convergence rates for nonequilibrium Langevin dynamics

We study the exponential convergence to the stationary state for nonequilibrium Langevin dynamics, by a perturbative approach based on hypocoercive techniques developed for equilibrium Langevin dynamics. The Hamiltonian and overdamped limits (corresponding respectively to frictions going to zero or infinity) are carefully investigated. In particular, the maximal magnitude of admissible perturbations are quantified as a function of the friction. Numerical results based on a Galerkin discretization of the generator of the dynamics confirm the theoretical lower bounds on the spectral gap.

math-ph↗
arXiv2011

Negative thermal conductivity of chains of rotors with mechanical forcing

We consider chains of rotors subjected to both thermal and mechanical forcings,in a nonequilibrium steady-state. Unusual nonlinear profiles of temperature and velocities are observed in the system. In particular, the temperature is maximal in the center, which is an indication of the nonlocal behavior of the system. In spite of that, local equilibrium holds for long enough chains. Our numerical results also show that, when the mechanical forcing is strong enough, the energy current can be increased by an inverse temperature gradient. This counterintuitive result again reveals the complexity of nonequilibrium states.

cond-mat.stat-mech↗
arXiv2010

On Particle Learning

This document is the aggregation of six discussions of Lopes et al. (2010) that we submitted to the proceedings of the Ninth Valencia Meeting, held in Benidorm, Spain, on June 3-8, 2010, in conjunction with Hedibert Lopes' talk at this meeting, and of a further discussion of the rejoinder by Lopes et al. (2010). The main point in those discussions is the potential for degeneracy in the particle learning methodology, related with the exponential forgetting of the past simulations. We illustrate in particular the resulting difficulties in the case of mixtures.

stat.ME↗
arXiv2009

Thermal conductivity of the Toda lattice with conservative noise

We study the thermal conductivity of the one dimensional Toda lattice perturbed by a stochastic dynamics preserving energy and momentum. The strength of the stochastic noise is controlled by a parameter $γ$. We show that heat transport is anomalous, and that the thermal conductivity diverges with the length $n$ of the chain according to $κ(n) \sim n^α$, with $0 < α\leq 1/2$. In particular, the ballistic heat conduction of the unperturbed Toda chain is destroyed. Besides, the exponent $α$ of the divergence depends on $γ$.

cond-mat.stat-mech↗
arXiv2008

On variance stabilisation by double Rao-Blackwellisation

Population Monte Carlo has been introduced as a sequential importance sampling technique to overcome poor fit of the importance function. In this paper, we compare the performances of the original Population Monte Carlo algorithm with a modified version that eliminates the influence of the transition particle via a double Rao-Blackwellisation. This modification is shown to improve the exploration of the modes through an large simulation experiment on posterior distributions of mean mixtures of distributions.

stat.CO↗