Related papers: Adaptive Equilibration of Molecular Dynamics Simul…
It has been recently conjectured that bridge functions remain nearly invariant along phase diagram lines of constant excess entropy for the broad class of R-simple liquids. To test this hypothesis, the bridge functions of Yukawa systems are…
Current mathematical frameworks for predicting the flux state and macromolecular composition of the cell do not rely on thermodynamic constraints to determine the spontaneous direction of reactions. These predictions may be biologically…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
Vibrating systems can respond to an infinite number of initial conditions and the overall dynamics of the system can be strongly affected by them. Therefore, it is of practical importance to have methods by which we can determine the…
Characterizing quantum dynamics is essential for quantifying arbitrary properties of a quantum process -- such as its ability to exhibit quantum-mechanical dynamics or generate entanglement. However, current methods require a number of…
With the increasing penetration of Inverter-Based Resources (IBRs) and their impact on power system stability and operation, the concept of stability-constrained optimization has drawn significant attention from researchers. In order to…
The simulation of turbulence in the boundary region of a tokamak is crucial for understanding and optimizing the performance of fusion reactors. In this work, the use of low-rank linear algebra techniques is shown to enhance the efficiency…
Entanglement is the crucial ingredient of quantum many-body physics, and characterizing and quantifying entanglement in closed system dynamics of quantum simulators is an outstanding challenge in today's era of intermediate scale quantum…
To rigorously model fast ions in fusion plasmas, a non-Maxwellian equilibrium distribution must be used. In the work, the response of high-energy alpha particles to electrostatic turbulence has been analyzed for several different tokamak…
We benchmark a selection of semiclassical and perturbative dynamics techniques by investigating the correlated evolution of a cavity-bound atomic system to assess their applicability to study problems involving strong light-matter…
We develop a wave packet molecular dynamics framework for modeling the structural properties of partially-ionized dense plasmas, based on a chemical model that explicitly includes bound state wavefunctions. Using hydrogen as a…
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…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
A deterministic multiscale toy model is studied in which a chaotic fast subsystem triggers rare transitions between slow regimes, akin to weather or climate regimes. Using homogenization techniques, a reduced stochastic parametrization…
Simulating computationally intractable many-body problems on a quantum simulator holds great potential to deliver insights into physical, chemical, and biological systems. While the implementation of Hamiltonian dynamics within a quantum…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
Three-dimensional cardiovascular fluid dynamics simulations typically require computation of several cardiac cycles before they reach a periodic solution, rendering them computationally expensive. Furthermore, there is currently no…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
We investigate the plasma enhancement of nuclear reactions in the intermediate coupling regime using orbital free molecular dynamics (OFMD) simulations. Mixtures of H-Cu and H-Ag serve as prototypes of simultaneous weak and strong couplings…
Configuring stream processing systems for efficient performance, especially in cloud-native deployments, is a challenging and largely manual task. We present an experiment-driven approach for automated configuration optimization that…