Related papers: The energy, temperature, and heat capacity in disc…
The goal of the paper is to derive a revised condition of global equilibrium in complex chemical systems as variational principle in formalism of recently developed discrete thermodynamics (DTD) of chemical equilibria. In classical approach…
The optimal conversion of a continuous inter-particle potential to a discrete equivalent is considered here. Existing and novel algorithms are evaluated to determine the best technique for creating accurate discrete forms using the minimum…
The notion from ab-initio molecular dynamics simulations that nuclear motion is best described by classical Newton dynamics instead of the time-dependent Schr{\"o}dinger equation is substantiated. In principle a single experiment should…
Discrete gradients (DG) or more exactly discrete gradient methods are time integration schemes that are custom-built to preserve first integrals or Lyapunov functions of a given ordinary differential equation (ODE). In conservative…
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,…
Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…
We derive an exact generalization of the well-known Lebowitz--Percus--Verlet (LPV) formula that relates the kinetic energy fluctuations of an isolated system to its specific heat. Our general formula, obtained by the application of…
We present and discuss a selected set of problems of classical mechanics and thermodynamics. The discussion is based on the use of the impulse-momentum equation simultaneously with the centre-of-mass (pseudo-work) equation or with the first…
In this paper we present a new variable time step criterion for the velocity-Verlet algorithm allowing to correctly simulate the dynamics of charged particles exchanging energy via Coulomb collisions while minimising simulation time. We…
The dynamics of many atomic systems is controlled by activated events taking place on a time scale which is long compared to that associated with thermal vibrations. This often places problems of interest outside the range of standard…
Discrete mechanics is used to present fluid mechanics, fluid-structure interactions, electromagnetism and optical physics in a coherent theoretical and numerical approach. Acceleration considered as an absolute quantity is written as a sum…
We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…
The Discrete Element Method is widely employed for simulating granular flows, but conventional integration techniques may produce unphysical results for simulations with static friction when particle size ratios exceed $R \approx 3$. These…
We introduce a data-driven method for learning the equations of motion of mechanical systems directly from position measurements, without requiring access to velocity data. This is particularly relevant in system identification tasks where…
The problem of rigid body pose estimation is treated in discrete-time via discrete Lagrange-d'Alembert principle and discrete Lyapunov methods. The position and attitude of the rigid body are to be estimated simultaneously with the help of…
We present a rigorous derivation for off-lattice implementations of the so-called "random-walk" algorithm recently introduced by Wang and Landau [PRL 86, 2050 (2001)]. Originally developed for discrete systems, the algorithm samples…
A novel formulation of fluid dynamics as a kinetic theory with tailored, on-demand constructed particles removes any restrictions on Mach number and temperature as compared to its predecessors, the lattice Boltzmann methods and their…
In this paper, a backward Euler method combined with finite element discretization in spatial direction is discussed for the equations of motion arising in the $2D$ Oldroyd model of viscoelastic fluids of order one with the forcing term…
The thermodynamic basis of classical mechanics is presented. In this framework, ideal Newtonian mechanics emerges as the zero-dissipation limit of a more general, dissipative theory. The thermodynamic approach predicts a novel dissipative…
We derive a posteriori error estimates for the the scalar wave equation discretized in space by continuous finite elements and in time by the explicit leapfrog scheme. Our analysis combines the idea of invoking extra time-regularity for the…