相关论文: Molecular dynamics of open systems: construction o…

Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small…

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…

In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, we show a novel approach where the latest version of the…

For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open…

The difficulty to simulate the dynamics of open quantum systems resides in their coupling to many-body reservoirs with exponentially large Hilbert space. Applying a tensor network approach in the time domain, we demonstrate that effective…

Physical reservoir computing is a computational framework that offers an energy- and computation-efficient alternative to conventional training of neural networks. In reservoir computing, input signals are mapped into the high-dimensional…

Thermodynamics entails a set of mathematical conditions on quantum Markovian dynamics. In particular, strict energy conservation between the system and environment implies that the dissipative dynamical map commutes with the unitary system…

We consider a large number $N$ of quantum particles coupled via a mean field interaction to another quantum system (reservoir). Our main result is an expansion for the averages of observables, both of the particles and of the reservoir, in…

Quantum collision models are receiving increasing attention as they describe many nontrivial phenomena in dynamics of open quantum systems. In a general scenario of both fundamental and practical interest, a quantum system repeatedly…

Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…

Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present…

We are interested in dynamics of a system in an environment, or an open system. Such phenomena like {\it crossover} from Markovian to non-Markovian relaxation and {\it thermal equilibration} are of our interest. Open systems have…

Validity of the mean-field approach to open system dynamics in the optical cavity system is examined. It is rigorously shown that the mean-field approach is justified in the thermodynamic limit. The result is applicable to nonequilibrium…

Conducting an open quantum system towards a desired steady state through reservoir engineering is a remarkable task that takes dissipation and decoherence as tools rather than impediments. Here we develop a collisional model to implement…

In many textbooks of thermodynamics, the polytropic process is usually introduced by defining its process equation rather than analyzing its actual origin. We realize a polytropic process of an ideal gas system when it is thermally contact…

In this paper, we study the exact dynamics of general open systems interacting with its environment through particle exchanges. The paper includes two main results. First, by taking advantage of the propagating function in the coherent…

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

The adaptive resolution simulation (AdResS) technique couples regions with different molecular resolutions and allows the exchange of molecules between different regions in an adaptive fashion. The latest development of the technique allows…

Machine learning techniques offer an effective approach to modeling dynamical systems solely from observed data. However, without explicit structural priors -- built-in assumptions about the underlying dynamics -- these techniques typically…