Upanshu Sharma’s research while affiliated with UNSW Sydney and other places

Macroscopic equations arising out of stochastic particle systems in detailed balance (called dissipative systems or gradient flows) have a natural variational structure, which can be derived from the large-deviation rate functional for the density of the particle system. While large deviations can be studied in considerable generality, these variational structures are often restricted to systems in detailed balance. Using insights from macroscopic fluctuation theory, in this work we aim to generalise this variational connection beyond dissipative systems by augmenting densities with fluxes, which encode non-dissipative effects. Our main contribution is an abstract theory, which for a given flux-density cost and a quasipotential, provides a decomposition into dissipative and non-dissipative components and a generalised orthogonality relation between them. We then apply this abstract theory to various stochastic particle systems—independent copies of jump processes, zero-range processes, chemical-reaction networks in complex balance and lattice-gas models—without assuming detailed balance. For macroscopic equations arising out of these particle systems, we derive new variational formulations that generalise the classical gradient-flow formulation.

Using the theory of large deviations, macroscopic fluctuation theory provides a framework to understand the behavior of nonequilibrium dynamics and steady states in diffusive systems. We extend this framework to a minimal model of a nonequilibrium nondiffusive system, specifically an open linear network on a finite graph. We explicitly calculate the dissipative bulk and boundary forces that drive the system towards the steady state, and the nondissipative bulk and boundary forces that drive the system in orbits around the steady state. Using the fact that these forces are orthogonal in a certain sense, we provide a decomposition of the large-deviation cost into dissipative and nondissipative terms. We establish that the purely nondissipative force turns the dynamics into a Hamiltonian system. These theoretical findings are illustrated by numerical examples.

We introduce a variational structure for the Fourier-Cattaneo (FC) system which is a second-order hyperbolic system. This variational structure is inspired by the large-deviation rate functional for the Kac process which is closely linked to the FC system. Using this variational formulation we introduce appropriate solution concepts for the FC equation and prove an a priori estimate which connects this variational structure to an appropriate Lyapunov function and Fisher information, the so-called FIR inequality. Finally, we use this formulation and estimate to study the diffusive and hyperbolic limits for the FC system.

Using the theory of large deviations, macroscopic fluctuation theory provides a framework to understand the behaviour of non-equilibrium dynamics and steady states in diffusive systems. We extend this framework to a minimal model of non-equilibrium non-diffusive system, specifically an open linear network on a finite graph. We explicitly calculate the dissipative bulk and boundary forces that drive the system towards the steady state, and non-dissipative bulk and boundary forces that drives the system in orbits around the steady state. Using the fact that these forces are orthogonal in a certain sense, we provide a decomposition of the large-deviation cost into dissipative and non-dissipative terms. We establish that the purely non-dissipative force turns the dynamics into a Hamiltonian system. These theoretical findings are illustrated by numerical examples.

Coarse-graining techniques play a central role in reducing the complexity of stochastic models, and are typically characterised by a mapping which projects the full state of the system onto a smaller set of variables which captures the essential features of the system. Starting with a continuous-time Markov chain, in this work we propose and analyse an effective dynamics, which approximates the dynamical information in the coarse-grained chain. Without assuming explicit scale-separation, we provide sufficient conditions under which this effective dynamics stays close to the original system and provide quantitative bounds on the approximation error. We also compare the effective dynamics and corresponding error bounds to the averaging literature on Markov chains which involve explicit scale-separation. We demonstrate our findings on an illustrative test example.

We study the convergence to equilibrium of an underdamped Langevin equation that is controlled by a linear feedback force. Specifically, we are interested in sampling the possibly multimodal invariant probability distribution of a Langevin system at small noise (or low temperature), for which the dynamics can easily get trapped inside metastable subsets of the phase space. We follow Chen et al. [J. Math. Phys. 56, 113302 (2015)] and consider a Langevin equation that is simulated at a high temperature, with the control playing the role of a friction that balances the additional noise so as to restore the original invariant measure at a lower temperature. We discuss different limits as the temperature ratio goes to infinity and prove convergence to a limit dynamics. It turns out that, depending on whether the lower (“target”) or the higher (“simulation”) temperature is fixed, the controlled dynamics converges either to the overdamped Langevin equation or to a deterministic gradient flow. This implies that (a) the ergodic limit and the large temperature separation limit do not commute in general and that (b) it is not possible to accelerate the speed of convergence to the ergodic limit by making the temperature separation larger and larger. We discuss the implications of these observations from the perspective of stochastic optimization algorithms and enhanced sampling schemes in molecular dynamics.

Macroscopic equations arising out of stochastic particle systems in detailed balance (called dissipative systems or gradient flows) have a natural variational structure, which can be derived from the large-deviation rate functional for the density of the particle system. While large deviations can be studied in considerable generality, these variational structures are often restricted to systems in detailed balance. Using insights from macroscopic fluctuation theory, in this work we aim to generalise this variational connection beyond dissipative systems by augmenting densities with fluxes, which encode non-dissipative effects. Our main contribution is an abstract framework, which for a given flux-density cost and a quasipotential, provides a decomposition into dissipative and non-dissipative components and a generalised orthogonality relation between them. We then apply this abstract theory to various stochastic particle systems -- independent copies of jump processes, zero-range processes, chemical-reaction networks in complex balance and lattice-gas models.

We study the convergence to equilibrium of an underdamped Langevin equation that is controlled by a linear feedback force. Specifically, we are interested in sampling the possibly multimodal invariant probability distribution of a Langevin system at small noise (or low temperature), for which the dynamics can easily get trapped inside metastable subsets of the phase space. We follow [Chen et al., J. Math. Phys. 56, 113302, 2015] and consider a Langevin equation that is simulated at a high temperature, with the control playing the role of a friction that balances the additional noise so as to restore the original invariant measure at a lower temperature. We discuss different limits as the temperature ratio goes to infinity and prove convergence to a limit dynamics. It turns out that, depending on whether the lower ("target") or the higher ("simulation") temperature is fixed, the controlled dynamics converges either to the overdamped Langevin equation or to a deterministic gradient flow. This implies that (a) the ergodic limit and the large temperature separation limit do not commute in general, and that (b) it is not possible to accelerate the speed of convergence to the ergodic limit by making the temperature separation larger and larger. We discuss the implications of these observation from the perspective of stochastic optimisation algorithms and enhanced sampling schemes in molecular dynamics.