Related papers: Energy-momentum conserving integration schemes for…
Dynamical energy analysis was recently introduced as a new method for determining the distribution of mechanical and acoustic wave energy in complex built up structures. The technique interpolates between standard statistical energy…
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 Abraham--Minkowski momentum controversy is the outwardly visible symptom of an inconsistency in the use of the energy-momentum tensor in the case of a plane quasimonochromatic field in a simple linear dielectric. We show that the Gordon…
An energetically balanced, implicit integrator for non-hydrostatic vertical atmospheric dynamics on the sphere is presented. The integrator allows for the exact balance of energy exchanges in space and time for vertical atmospheric motions…
Background: Many attempts have been made to resolve in time the folding of model proteins in computer simulations. Different computational approaches have emerged. Some of these approaches suffer from the insensitivity to the geometrical…
When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon…
A novel particle merging algorithm for rarefied gas dynamics simulations is proposed that can conserve arbitrary velocity and spatial moments of the particle distribution via solving a non-negative least squares problem. An extension that…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Employing physically-consistent numerical methods is an important step towards attaining robust and accurate numerical simulations. When addressing compressible flows, in addition to preserving kinetic energy at a discrete level, as done in…
Energetic particle effects in magnetic confinement fusion devices are commonly studied by hybrid kinetic-fluid simulation codes whose underlying continuum evolution equations often lack the correct energy balance. While two different…
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…
Competing phases or interactions in complex many-particle systems can result in free energy barriers that strongly suppress thermal equilibration. Here we discuss how extended ensemble Monte Carlo simulations can be used to study the…
In this paper, we study the interactions of electromagnetic waves with a non-dispersive dynamic medium that is temporally dependent. Electromagnetic fields under material time-modulation conserve their momentum but not their energy. We…
In this paper we present a procedure to integrate, up to quadratures, the matching conditions of the energy shaping method. We do that in the context of underactuated Hamiltonian systems defined by simple Hamiltonian functions. For such…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We derive mixed finite element discretizations of a cold relativistics fluid model from approximations of the Poisson bracket that preserve mass, energy and the divergence constraints. For time-discretization we derive an implicit…
We have studied the general properties of the energy thresholds of stability for a three-particle system with short-range interaction. A wide region of the interaction constants and various ratios of the masses of particles are considered.…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
We introduce new methods for the numerical solution of general Hamiltonian boundary value problems. The main feature of the new formulae is to produce numerical solutions along which the energy is precisely conserved, as is the case with…