相关论文: Coupling a reactive potential with a harmonic appr…

This paper presents a method for the approximation of harmonic potentials that combines downward continuation of globally available data on a sphere $\Omega_R$ of radius $R$ (e.g., a satellite's orbit) with locally available data on a…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…

Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…

A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the…

In this paper we propose a compositional framework for the construction of approximations of the interconnection of a class of stochastic hybrid systems. As special cases, this class of systems includes both jump linear stochastic systems…

Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…

We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…

The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…

Hybrid quantum/molecular mechanics models (QM/MM methods) are widely used in material and molecular simulations when MM models do not provide sufficient accuracy but pure QM models are computationally prohibitive. Adaptive QM/MM coupling…

We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Near the defect core the method employs a potential-based atomistic model, which enables accurate simulation of the…

Machine learning (ML) has become widely used in the development of interatomic potentials for molecular dynamics simulations. However, most ML potentials are still much slower than classical interatomic potentials and are usually trained…

We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

We present a novel convex formulation that weakly couples the Material Point Method (MPM) with rigid body dynamics through frictional contact, optimized for efficient GPU parallelization. Our approach features an asynchronous time-splitting…

We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…

We propose a method to directly couple molecular dynamics, finite element method and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field emitting…

A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…

Optimizing high-performance power electronic equipment, such as power converters, requires multiscale simulations that incorporate the physics of power semiconductor devices and the dynamics of other circuit components, especially in…