相关论文: A Vectorized Algorithm for Molecular Dynamics of S…
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…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
We present a brief tutorial on the nuts and bolts computation of a multisymplectic particle-in-cell algorithm using the discretized Lagrangian approach. This approach, originated by Marsden, Shadwick, and others, brings the benefits of…
Roughness and orientational order in thin films of anisotropic particles are investigated using kinetic Monte Carlo simulations on a cubic lattice. Anisotropic next-neighbor interactions between the lattice particles were chosen to mimic…
Gauge theories are the cornerstone of our understanding of fundamental interactions among particles. Their properties are often probed in dynamical experiments, such as those performed at ion colliders and high-intensity laser facilities.…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
ParticLS (\emph{Partic}le \emph{L}evel \emph{S}ets) is a software library that implements the discrete element method (DEM) and meshfree methods. ParticLS tracks the interaction between individual particles whose geometries are defined by…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…
This paper presents a numerical study of flow through static random assemblies of monodisperse, spherical particles. A lattice Boltzmann approach based on a two relaxation time collision operator is used to obtain reliable predictions of…
Dynamics in correlated quantum matter is a hard problem, as its exact solution generally involves a computational effort that grows exponentially with the number of constituents. While a remarkable progress has been witnessed in recent…
In this work, we investigate the dynamics of interacting particle systems subjected to repulsive forces, such as lattices of magnetized particles. To this end, we first develop a general model capable of capturing the complete dynamical…
We present a new reduced-order computational method for the molecular dynamics simulation of entangled polymer systems. The polymer chains are modeled as continuous Gaussian chains. Our algorithm is based on the application of the molecular…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
Motivated by the decade-long debate over the issue of criticality supposedly observed in nuclear multifragmentation, we propose a dynamical lattice model to simulate the phenomenon. Its Ising Hamiltonian mimics a short range attractive…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
The various algorithms used to extrapolate particle trajectories from measurements are often very time-consuming with computational complexities which are typically quadratic. In this article, we propose a new algorithm called GEM with a…
Quantum dynamics of a charged particle in a 2D lattice subject to magnetic and electric fields is a rather complicated interplay between cyclotron oscillations (the case of vanishing electric field) and Bloch oscillations (zero magnetic…
We present a computational algorithm for computing short range forces between particles. The algorithm has two distinguishing features. First, it is optimized for multi-processor computers, and will use as many processors as are available.…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…