arXiv subjects

Shiva Darshan

Publications and source records attributed to Shiva Darshan.

3 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↗

arXiv2025

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 $\beta$-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↗

arXiv2024

Sticky coupling as a control variate for sensitivity analysis

We present and analyze a control variate strategy based on couplings to reduce the variance of finite difference estimators of sensitivity coefficients, called transport coefficients in the physics literature. We study the bias and variance of a sticky-coupling and a synchronous-coupling based estimator as the finite difference parameter $\eta$ goes to zero. For diffusions with elliptic additive noise, we show that when the drift is contractive outside a compact the bias of a sticky-coupling based estimator is bounded as $\eta \to 0$ and its variance behaves like $\eta^{-1}$, compared to the standard estimator whose bias and variance behave like $\eta^{-1}$ and $\eta^{-2}$, respectively. Under the stronger assumption that the drift is contractive everywhere, we additionally show that the bias and variance of the synchronous-coupling based estimator are both bounded as $\eta \to 0$. Our hypotheses include overdamped Langevin dynamics with many physically relevant non-convex potentials. We illustrate our theoretical results with numerical examples, including overdamped Langevin dynamics with a highly non-convex Lennard-Jones potential to demonstrate both failure of synchronous coupling and the effectiveness of sticky coupling in the not globally contractive setting.

math.PR↗