相关论文: A Vectorized Algorithm for Molecular Dynamics of S…

We propose a method of simulating efficiently many-body interacting fermion lattice models in trapped ions, including highly nonlinear interactions in arbitrary spatial dimensions and for arbitrarily distant couplings. We map products of…

Operators for simulating the scattering of two particles with spin are constructed. Three methods are shown to give the consistent lattice operators for PN, PV, VN and NN scattering, where P, V and N denote pseudoscalar meson, vector meson…

Patchy particles is the name given to a large class of systems of mesoscopic particles characterized by a repulsive core and a discrete number of short-range and highly directional interaction sites. Numerical simulations have contributed…

We develop Random Batch Methods for interacting particle systems with large number of particles. These methods use small but random batches for particle interactions, thus the computational cost is reduced from $O(N^2)$ per time step to…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

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…

Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…

We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a…

A simple and efficient algorithm of the molecular-dynamics simulation of the hard disk system based on the Event-Driven method is developed. From the analysis of algorithm, the complexity is O(log N) per 1 event, and the constant…

In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…

Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. It is often multi-scale and requires accurate long-term numerical simulations using…

We introduce and analyse a mathematical model describing the dynamics of particles generated by charge-exchange interactions. The model extends the well-established exchange-driven growth model, previously studied in several works, by…

An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…

The effective residual interaction for a system of hadrons has a long tradition in theoretical physics. It has been mostly addressed in terms of boson exchange models. The aim of this review is to describe approaches based on lattice field…

In many real-world scenarios, the underlying random fluctuations are non-Gaussian, particularly in contexts where heavy-tailed data distributions arise. A typical example of such non-Gaussian phenomena calls for L\'evy noise, which…

Interacting particle systems play a key role in science and engineering. Access to the governing particle interaction law is fundamental for a complete understanding of such systems. However, the inherent system complexity keeps the…

Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…

This article presents an educational proposal based on the computational implementation of a model of interaction between particles of different types, as a tool for the development of STEM (Science, Technology, Engineering, and…

Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…

Contrary to conventional wisdom, the construction of clusters on a lattice can easily be vectorized, namely over each ``generation'' in a breadth first search. This applies directly to, e.g., the {\it single cluster} variant of the…