Related papers: Equilibrium Sampling From Nonequilibrium Dynamics
We present several improvements of the infinite matrix product state (iMPS) algorithm for finding ground states of one-dimensional quantum systems with long-range interactions. As a main new ingredient we introduce the superposed…
We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are…
We study equilibrium properties of polymer films and droplets on a solid substrate employing particle-based simulation techniques (Molecular Dynamics) and a continuum description. Parameter-passing techniques are explored that facilitate a…
We present our recent work on stochastic particle systems on complex networks. As a noninteracting system we first consider the diffusive motion of a random walker on heterogeneous complex networks. We find that the random walker is…
This paper proposes a tractable framework to determine key characteristics of non-linear dynamic systems by converting physics-informed neural networks to a mixed integer linear program. Our focus is on power system applications.…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
The global coupling of few-level quantum systems ("spins") to a discrete set of bosonic modes is a key ingredient for many applications in quantum science, including large-scale entanglement generation, quantum simulation of the dynamics of…
The motility-induced phase separation (MIPS) is the spontaneous aggregation of active particles, while equilibrium phase separation (EPS) is thermodynamically driven by attractive interactions between passive particles. Despite such…
We study equilibrium fluctuations for a class of totally asymmetric zero-range type interacting particle systems. As a main result, we show that density fluctuation of our process converges to the stationary energy solution of the…
The style of mathematical models known to probabilists as Interacting Particle Systems and exemplified by the Voter, Exclusion and Contact processes have found use in many academic disciplines. In many such disciplines the underlying…
This paper proposes an online learning method of Gaussian process state-space model (GP-SSM). GP-SSM is a probabilistic representation learning scheme that represents unknown state transition and/or measurement models as Gaussian processes…
Stochastic differential equations have proved to be a valuable governing framework for many real-world systems which exhibit ``noise'' or randomness in their evolution. One quality of interest in such systems is the shape of their…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
Molecular dynamics simulations allow to study the structure and dynamics of single biomolecules in microscopic detail. However, many processes occur on time scales beyond the reach of fully atomistic simulations and require coarse-grained…
This paper explores the connection between dynamical system properties and statistical physics of ensembles of such systems. Simple models are used to give novel phase transitions; particularly for finite N particle systems with many…
We consider a nonlinear autonomous system of $N\gg 1$ degrees of freedom randomly coupled by both relaxational ('gradient') and non-relaxational ('solenoidal') random interactions. We show that with increased interaction strength such…
We explore a new simulation scheme for partial differential equations (PDE's) called Information Field Dynamics (IFD). Information field dynamics attempts to improve on existing simulation schemes by incorporating Bayesian field inference,…
State estimation for hybrid systems that undergo intermittent contact with their environments, such as extraplanetary robots and satellites undergoing docking operations, is difficult due to the discrete uncertainty propagation during…
We extend the non-parametric framework of reaction coordinate optimization to non-equilibrium ensembles of (short) trajectories. For example, we show how, starting from such an ensemble, one can obtain an equilibrium free energy profile…