Related papers: Shadow Molecular Dynamics for Flexible Multipole M…
This article reviews recent research on the collective dynamical behavior of colloids with dipolar or multipolar interactions. Indeed, whereas equilibrium structures and static self-assembly of such systems are now rather well understood,…
Predictive simulations of complex systems are essential for applications ranging from weather forecasting to drug design. The veracity of these predictions hinges on their capacity to capture the effective system dynamics. Massively…
An approach to find a weak form of shadowing is developed. We consider homeomorphisms of a compact metric space. It is proved that every pseudotrajectory with sufficiently small errors contains at least one subsequence that can be shadowed…
We consider a two-dimensional complex plasma layer containing charged dust particles in a perpendicular magnetic field. Computer simulations of both one-component and binary systems are used to explore the equilibrium particle dynamics in…
Quantum algorithms exploiting real-time evolution under a target Hamiltonian have demonstrated remarkable efficiency in extracting key spectral information. However, the broader potential of these methods, particularly beyond ground state…
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,…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
In this work, we analytically examine the validity of molecular dynamics for a soft potential system by considering a simple one-dimensional system with a piecewise continuous linear repulsive potential wall having a constant slope $a$. We…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
The many-body states in an extended Fermionic Molecular Dynamics approach are flexible enough to allow the description of nuclei with shell model nature as well as nuclei with cluster and halo structures. Different many-body configurations…
Exact numerical simulations of dynamics of open quantum systems often require immense computational resources. We demonstrate that a deep artificial neural network comprised of convolutional layers is a powerful tool for predicting…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
Computer simulation of the time evolution in a classical system is a standard numerical method, used in numerous scientific articles in Natural Science. Almost all the simulations are performed by discrete Molecular Dynamics (MD). The…
The study of the long time conservation for numerical methods poses interesting and challenging questions from the point of view of geometric integration. In this paper, we analyze the long time energy and magnetic moment conservations of…
Shadowing effects in deep-inelastic lepton-nucleus scattering probe the mass spectrum of diffractive leptoproduction from individual nucleons. We explore this relationship using current experimental information on both processes. In recent…
In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at…
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…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
We have studied the general aspects of the dynamics of an ion trapped in an ideal multipolar radiofrequency trap while interacting with a dense cold atomic gas. In particular, we have explored the dynamical stability, the energy relaxation…