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The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…
In this work, the rate law for inhomogeneous concentration distributions has been formulated, by applying spatial integration over the products of species concentrations. Reaction rates for typical reactions have been investigated by…
Many out-of-equilibrium flows present non-Gaussian fluctuations in physically relevant observables, such as energy dissipation rate. This implies extreme fluctuations that, although rarely observed, have a significant phenomenology.…
A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method in [A. Warmflash, P. Bhimalapuram, and A.…
We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the Dominant Reaction Pathways (DRP) formalism, in which the…
Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
We compute thermal and quantum fluctuations in the background of a domain wall in a scalar field theory at finite temperature using the exact scalar propagator in the subspace orthogonal to the wall's translational mode. The propagator…
We use general concepts of statistical mechanics to compute the quantum frictional force on an atom moving at constant velocity above a planar surface. We derive the zero-temperature frictional force using a non-equilibrium…
Using the idea of the instanton approach to quantum tunneling we try to obtain a method of calculating spontaneous fission rates for nuclei with the odd number of neutrons or protons. This problem has its origin in the failure of the…
We present a new method for the numerical calculation of canonical reaction rate constants in complex molecular systems, which is based on a path integral formulation of the flux-flux correlation function. Central is the partitioning of the…
By measuring a linear response function directly, such as the dynamic susceptibility, one can understand fundamental material properties. However, a fresh perspective can be offered by studying fluctuations. This can be related back to the…
Fluctuation Theorems are central in stochastic thermodynamics, as they allow for quantifying the irreversibility of single trajectories. Although they have been experimentally checked in the classical regime, a practical demonstration in…
Instanton crystal is a fascinating phase which is encountered when the minimum of the free energy corresponds to a configuration with an imaginary-time-dependent order parameter in the form of a chain of alternating instantons and…
The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in…
The fluctuation-dissipation theorem is a fundamental result in statistical physics that establishes a connection between the response of a system subject to a perturbation and the fluctuations associated with observables in equilibrium.…
We obtain thermostatted ring polymer molecular dynamics (TRPMD) from exact quantum dynamics via Matsubara dynamics, a recently-derived form of linearization which conserves the quantum Boltzmann distribution. Performing a contour integral…
Thermodynamic bulk measurements of binding reactions critically rely on the validity of the law of mass action and the assumption of a dilute solution. Yet important biological systems such as allosteric ligand-receptor binding,…
In the last ten years, a number of ``Conventional Fluctuation Theorems'' have been derived for systems with deterministic or stochastic dynamics, in a transient or in a non-equilibrium stationary state. These theorems gave explicit…
Current fluctuations in a dissipative two-state system have been studied using a novel quantum dynamics simulation method. After a transformation of the path integrals, the tunneling dynamics is computed by deterministic integration over…