Related papers: Fine Tuning Classical and Quantum Molecular Dynami…
Given a particle system obeying overdamped Langevin dynamics, we demonstrate that it is always possible to construct a thermodynamically consistent macroscopic model which obeys a gradient flow with respect to its non-equilibrium free…
A wide variety of dissipative and fluctuation problems involving a quantum system in a heat bath can be described by the independent-oscillator (IO) model Hamiltonian. Using Heisenberg equations of motion, this leads to a generalized…
We present in detail a Langevin formalism for constructing stochastic dynamical equations for active-matter systems coupled to a thermal bath. We apply the formalism to clarify issues of principle regarding the sources and signatures of…
A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion. By employing the Trotter expansion, the methodology generates…
In light of the recently developed complete GJ set of single random variable stochastic, discrete-time St{\o}rmer-Verlet algorithms for statistically accurate simulations of Langevin equations, we investigate two outstanding questions: 1)…
We study the dynamics of the oscillating gauged scalar field in a thermal bath. A Langevin type equation of motion of the scalar field, which contains both dissipation and fluctuation terms, is derived by using the real-time finite…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
Numerical simulations of fast remagnetization processes using the stochastic dynamics are widely used to study various magnetic systems. In this paper we first address several crucial methodological problems of such simulations: (i) the…
We implement the statistically sound G-JF thermostat for Langevin Dynamics simulations into the ESPREesSo molecular package for large-scale simulations of soft matter systems. The implemented integration method is tested against the…
A general formalism is developed for constructing modified Hamiltonian dynamical systems which preserve a canonical equilibrium distribution by adding a time evolution equation for a single additional thermostat variable. When such systems…
The generalized Gibbs ensemble (GGE) was introduced ten years ago to describe observables in isolated integrable quantum systems after equilibration. Since then, the GGE has been demonstrated to be a powerful tool to predict the outcome of…
All physical theories should obey the second law of thermodynamics. However, existing proposals to describe the dynamics of hybrid classical-quantum systems either violate the second law or lack a proof of its existence. Here we rectify…
Machine learning algorithms often take inspiration from established results and knowledge from statistical physics. A prototypical example is the Boltzmann machine algorithm for supervised learning, which utilizes knowledge of classical…
In dilute gases, transport properties such as the thermal conductivity, self-diffusion, and viscosity are significantly affected by interatomic collisions, which are determined by the potential form. This study explores these transport…
Thermalization (generalized thermalization) in nonintegrable (integrable) quantum systems requires two ingredients: equilibration and agreement with the predictions of the Gibbs (generalized Gibbs) ensemble. We prove that observables that…
We present a new method to approximate the Mori-Zwanzig (MZ) memory integral in generalized Langevin equations (GLEs) describing the evolution of smooth observables in high-dimensional nonlinear systems with local interactions. Building…
Recent rapid advances in single particle tracking and supercomputing techniques resulted in an unprecedented abundance of diffusion data exhibiting complex behaviours, such the presence of power law tails of the msd and memory functions,…
Starting from a generalized elastic model which accounts for the stochastic motion of several physical systems such as membranes, (semi)flexible polymers and fluctuating interfaces among others, we derive the fractional Langevin equation…
We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…
A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new…