Related papers: Energy Stable Scheme for Random Batch Molecular Dy…
In this paper, we propose a novel numerical scheme to optimize the gradient flows for learning energy-based models (EBMs). From a perspective of physical simulation, we redefine the problem of approximating the gradient flow utilizing…
This paper proposes an original energy management methodology for enhancing the resilience of ship power systems considering multiple types of energy storage systems, including battery energy storage systems (BESS) and supercapacitor energy…
This paper applies Benders decomposition to two-stage stochastic problems for energy planning under climate uncertainty, a key problem for the design of renewable energy systems. To improve performance, we adapt various refinements for…
We study the geometric ergodicity and the long time behavior of the Random Batch Method for interacting particle systems, which exhibits superior numerical performance in recent large-scale scientific computing experiments. We show that for…
In this paper, a physics-oriented stochastic kinetic scheme will be developed that includes random inputs from both flow and electromagnetic fields via a hybridization of stochastic Galerkin and collocation methods. Based on the BGK-type…
A placement problem for multiple Battery Energy Storage System (BESS) units is formulated towards power system transient voltage stability enhancement in this paper. The problem is solved by the Cross-Entropy (CE) optimization method. A…
We present a convergence analysis of an unconditionally energy-stable first-order semi-discrete numerical scheme designed for a hydrodynamic Q-tensor model, the so-called Beris-Edwards system, based on the Invariant Energy Quadratization…
We compare the performance of energy-based and entropy-conserving schemes for modeling nonthermal energy components, such as unresolved turbulence and cosmic rays, using idealized fluid dynamics tests and isolated galaxy simulations. While…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. We start by introducing the formalism of the new…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
For simulations that deal only with dark matter or stellar systems, the conventional N-body technique is fast, memory efficient, and relatively simple to implement. However when including the effects of gas physics, mesh codes are at a…
We study the Stokes-Einstein (SE) and the Stokes-Einstein-Debye (SED) relations using molecular dynamics simulations of the extended simple point charge model of water. We find that both the SE and SED relations break down at low…
A comprehensive study is presented on the short-time dynamics in suspensions of charged colloidal spheres. The explored parameter space covers the major part of the fluid-state regime, with colloid concentrations extending up to the…
The kinetic theory of gases has suggested the idea of viscosity to model the effect of thermal fluctuations on the resolved flow. Supported by the assumed analogy between molecules and the eddies in a turbulent flows, the idea of an eddy…
In this paper, we propose an efficient and spectrally accurate numerical method for computing the dynamics of rotating Bose-Einstein condensates (BEC) in two dimensions (2D) and 3D based on the Gross-Pitaevskii equation (GPE) with an…
Interaction blockade occurs when strong interactions in a confined few-body system prevent a particle from occupying an otherwise accessible quantum state. Blockade phenomena reveal the underlying granular nature of quantum systems and…
We often infer the state of systems in nature indirectly, for example, in high-energy physics by the interaction of particles with an ambient medium. We adapt this principle to energies $9$ orders of magnitude smaller, to classify the final…
We develop a Split Reactive Brownian Dynamics (SRBD) algorithm for particle simulations of reaction-diffusion systems based on the Doi or volume reactivity model, in which pairs of particles react with a specified Poisson rate if they are…
In this paper, we apply the range-separated (RS) tensor format [6] for the construction of new regularization scheme for the Poisson-Boltzmann equation (PBE) describing the electrostatic potential in biomolecules. In our approach, we use…