Related papers: Escaping free-energy minima
The stochastic differential equations for a model of dissipative particle dynamics, with both total energy and total momentum conservation at every time-step, are presented. The algorithm satisfies detailed balance as well as the…
In equilibrium, the collective behaviour of particles interacting via steep, short-ranged potentials is well captured by the virial expansion of the free energy at low density. Here, we extend this approach beyond equilibrium to the case of…
A variational model of pressure-dependent plasticity employing a time-incremental setting is introduced. A novel formulation of the dissipation potential allows one to construct the condensed energy in a variationally consistent manner. For…
We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to…
We present an algorithm for the simulation of the exact real-time dynamics of classical many-body systems with discrete energy levels. In the same spirit of kinetic Monte Carlo methods, a stochastic solution of the master equation is found,…
The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of landscapes enhanced sampling methods are used. While many such methods…
In this paper we propose a new formalism to map history-dependent metadynamics in a Markovian process. We apply this formalism to a model Langevin dynamics and determine the equilibrium distribution of a collection of simulations. We…
The dynamical properties of classical fluids at pico-liter scale attract experimentally and theoretically much attention in the soft-matter and biophysics communities, due to the appearance of the microfluidics, also called 'lab-on-a-chip',…
A variational approach for the free energy is used to study the three-dimensional anisotropic XY model in the presence of a crystal field. The magnetization and the phase diagrams as a function of the parameters of the Hamiltonian are…
A finite-element algorithm for computing free-surface flows driven by arbitrary body forces is presented. The algorithm is primarily designed for the microfluidic parameter range where (i) the Reynolds number is small and (ii) force-driven…
It is shown that the Shan-Chen (SC) model for non-ideal lattice fluids can be made compliant with a pseudo free-energy principle by simple addition of a gradient force, whose expression is uniquely specified in terms of the fluid density.…
Time-dependent potentials are common in galactic systems that undergo significant evolution, interactions, or encounters with other galaxies, or when there are dynamic processes like star formation and merging events. Recent studies show…
Consider a viscous fluid of finite depth below the air. In the absence of the surface tension effect at the air-fluid interface, the long time behavior of a free surface with small amplitude has been an intriguing question since the work of…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
Energy landscapes are high-dimensional surfaces representing the dependence of system energy on variable configurations, which determine crucially the system's emergent behavior but are difficult to be analyzed due to their high-dimensional…
Dynamical energy analysis was recently introduced as a new method for determining the distribution of mechanical and acoustic wave energy in complex built up structures. The technique interpolates between standard statistical energy…
Relying on an exact time evolution scheme, we identify a novel transient energy transfer phe- nomenon in an exactly-solvable quantum microscopic model consisting of a three-level system coupled to two non-Markovian zero-temperature bosonic…
Recent advances in quantum technologies and related experiments have created a need for highly accurate, versatile, and computationally efficient simulation techniques for the dynamics of open quantum systems. Long-lived correlation effects…
In structural dynamics, energy dissipative mechanisms with non-viscous damping are characterized by their dependence on the time-history of the response velocity, mathematically represented by convolution integrals involving hereditary…