Related papers: Escaping free-energy minima
The reduced dynamics of two interacting qubits coupled to two independent bosonic baths is investigated. The one-excitation dynamics is derived and compared with that based on the resolution of appropriate non-Markovian master equations.…
This work is part of a general study on the long-term safety of the geological repository of nuclear wastes. A diffusion equation with a moving free boundary in one dimension is introduced and studied. The model describes some mechanisms…
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and…
We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the…
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular crystals. The developments mainly focused on providing…
The collective phenomena in physics and cooperative phenomena in biology/chemistry is compared in terms of the variational description. The maximum energy dissipation principle is employed and the cost-like functional is chosen according to…
We present the Multi-Particle-Collision (MPC) dynamics approach to simulate properties of low-dimensional systems. In particular, we illustrate the method for a simple model: a one-dimensional gas of point particles interacting through…
We study nonequilibrium dynamical properties at a free surface after the system is quenched from the high-temperature phase into the critical point. We show that if the spatial surface correlations decay sufficiently rapidly the surface…
Break-up fragmentation patterns together with kinetic and configurational energy fluctuations are investigated in the framework of a microcanonical model with fragment degrees of freedom over a broad excitation energy range. As far as…
We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space…
Theories of self-organized active fluid surfaces have emerged as an important class of minimal models for the shape dynamics of biological membranes, cells and tissues. However, due to their inherent geometric nonlinearities and the absence…
The topography of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form is investigated numerically using a ``microcanonical'' Monte…
We present in this Letter a free-energy approach to the dynamics of a fluid near a nanostructured surface. The model accounts both for the static phase equilibrium in the vicinity of the surface (wetting angles, Cassie-Wenzel transition)…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
We present a theoretical framework to tackle quantum non-Markovian dynamics based on a microscopic collision model (CM), where the bath consists of a large collection of initially uncorrelated ancillas. Unlike standard memoryless CMs, we…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
The general problem of dissipation in macroscopic large-amplitude collective motion and its relation to energy diffusion of intrinsic degrees of freedom of a nucleus is studied. By applying the cranking approach to the nuclear many-body…
Nanoscale devices - either biological or artificial - operate in a regime where the usual assumptions of a structureless, Markovian, bath do not hold. Being able to predict and study the dynamics of such systems is crucial and is usually…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…