Related papers: Escaping free-energy minima
The dynamics of local observables in a quantum many-body system can be formally described in the language of open systems. The problem is that the bath representing the complement of the local subsystem generally does not allow the common…
In this work the issue of whether key energetic properties (nonlinear, exponential-type dissipation in the abscence of forcing and long-term stability under conditions of time dependent loading) are automatically inherited by deforming…
Differential equations based on physical principals are used to represent complex dynamic systems in all fields of science and engineering. Through repeated use in both academics and industry, these equations have been shown to represent…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
Rare transitions between long-lived metastable states underlie a great variety of physical, chemical and biological processes. Our quantitative understanding of reactive mechanisms has been driven forward by the insights of transition state…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
Sampling the free energy surface, namely, the distribution of collective variables (CVs), is a crucial problem in statistical physics, as it underpins a better understanding of chemical reactions and conformational transitions. Traditional…
The recently developed formalism of Markovian master equations for quantum open systems with external periodic driving is applied to the theory of dynamical decoupling by periodic control. This new approach provides a more detailed…
Developing the non-equilibrium thermodynamics of friction is required for systematic design of low friction surfaces for a broad range of technological applications. Intuitively, the thermodynamic work done by a material sliding along a…
Brownian motion of free particles on curved surfaces is studied by means of the Langevin equation written in Riemann normal coordinates. In the diffusive regime we find the same physical behavior as the one described by the diffusion…
We present a lattice Boltzmann algorithm based on an underlying free energy that allows the simulation of the dynamics of a multicomponent system with an arbitrary number of components. The thermodynamic properties, such as the chemical…
In this investigation we revisit the concept of "effective free surfaces" arising in the solution of the time-averaged fluid dynamics equations in the presence of free boundaries. This work is motivated by applications of the optimization…
We investigate signatures of non-Markovianity in the dynamics of a periodically-driven qubit coupled to a dissipative bosonic environment. We propagate the dynamics of the reduced density matrix of the qubit by integrating the numerically…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
We consider steady nonlinear free surface flow past an arbitrary bottom topography in three dimensions, concentrating on the shape of the wave pattern that forms on the surface of the fluid. Assuming ideal fluid flow, the problem is…
High Reynolds numbers Navier-Stokes equations are believed to break self-similarity concerning both spatial and temporal properties: correlation functions of different orders exhibit distinct decorrelation times and anomalous spatial…
Current methods to describe the thermodynamic behavior of many-particle systems are often based on perturbation theory with an unperturbed system consisting of free particles. Therefore, only a few methods are able to describe both strongly…
The dynamics of phase separation in multi-component bilayer fluid vesicles is investigated by means of large-scale dissipative particle dynamics. The model explicitly accounts for solvent particles, thereby allowing for the very first…
This paper describes a novel numerical model aiming at solving moving-boundary problems such as free-surface flows or fluid-structure interaction. This model uses a moving-grid technique to solve the Navier--Stokes equations expressed in…
Because of their multimodality, mixture posterior distributions are difficult to sample with standard Markov chain Monte Carlo (MCMC) methods. We propose a strategy to enhance the sampling of MCMC in this context, using a biasing procedure…