相关论文: Efficient Methods for Handling Long-Range Forces i…
To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of…
Techniques for simulating molecules whose conformations satisfy constraints are presented. A method for selecting appropriate moves in Monte Carlo simulations is given. The resulting moves not only obey the constraints but also maintain…
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBC). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
Applications that require substantial computational resources today cannot avoid the use of heavily parallel machines. Embracing the opportunities of parallel computing and especially the possibilities provided by a new generation of…
Surface tension has a strong influence on the shape of fluid interfaces. We propose a method to calculate the corresponding forces efficiently. In contrast to several previous approaches, we discriminate to this end between surface and…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
The path integral Monte Carlo method is used to simulate dilute trapped Bose gases and to investigate the equilibrium properties at finite temperatures. The quantum particles have a long-range dipole-dipole interaction and a short-range…
We analyze the effects of a long-ranged step-step interaction on thermal roughening within the framework of a solid-on-solid model of a crystal surface by means of Monte Carlo simulation. A repulsive step-step interaction is modeled by…
Relativistic plasmas around compact objects can sometimes be approximated as being force-free. In this limit, the plasma inertia is negligible and the overall dynamics is governed by global electric currents. We present a novel numerical…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
Long-range quantum systems, in which the interactions decay as $1/r^{\alpha}$, are of increasing interest due to the variety of experimental set-ups in which they naturally appear. Motivated by this, we study fundamental properties of…
Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces…
The Vlasov-Poisson system describes the time evolution of a plasma in the so-called collisionless regime. The investigation of a high-temperature plasma that is influenced by an exterior magnetic field is one of the most significant aspects…
This paper presents a novel particle method to compute strongly coupled incompressible fluid and rigid bodies. The method adopts a velocity-based formulation and utilizes the linear complementarity problem for the incompressibility…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
Two particle correlations are used to extract information about the characteristic size of the system in proton-proton and heavy ion collisions. The size of the system can be extracted from the Bose-Einstein quantum mechanical effect for…
We present a new Monte Carlo method for obtaining solutions of the Boltzmann equation for describing phonon transport in micro and nanoscale devices. The proposed method can resolve arbitrarily small signals (e.g. temperature differences)…
Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…