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We apply the modern technique of approximation of multivariate functions - tensor train cross approximation - to the problem of the description of physical interactions between complex-shaped bodies in a context of computational…
First of all, this paper presents some improvements of DSMC method in the form of new schemes and approaches, that, for a wide class of problems, increase performance and reduce the demands on computer resources. The most important…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
The reactive process of barrier escaping from the metastable potential well is studied together with the extension of Kramers' rate formula to the fractional case. Characteristic quantities are computed for an thimbleful of insight into the…
The properties of one-dimensional liquids are studied for several interaction potentials for which, under certain assumptions, the properties of the system admit an analytical solution. The studied potentials are the triangle-well and the…
Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are…
Recursive Marginal Quantization (RMQ) allows fast approximation of solutions to stochastic differential equations in one-dimension. When applied to two factor models, RMQ is inefficient due to the fact that the optimization problem is…
A system of interacting Brownian particles subject to short-range repulsive potentials is considered. A continuum description in the form of a nonlinear diffusion equation is derived systematically in the dilute limit using the method of…
We obtain for the attractive Dirac delta-function potential in two-dimensional quantum mechanics a renormalized formulation that avoids reference to a cutoff and running coupling constant. Dimensional transmutation is carried out before…
Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
Following a procedure recently utilized by Accioly et al. to obtain the D-dimensional interparticle potential energy for electromagnetic models in the nonrelativistic limit, and relaxing the condition assumed by the authors concerning the…
Active particle systems of interacting self-propelled particles offer a versatile framework for modeling complex systems. When employed to describe aspects of animal behavior, the complexity of animal movement and decision-making often…
We derive the stationary probability distribution for a non-equilibrium system composed by an arbitrary number of degrees of freedom that are subject to Gaussian colored noise and a conservative potential. This is based on a…
The reciprocal square root is an important computation for which many very sophisticated algorithms exist (see for example \cite{863046,863031} and the references therein). In this paper we develop a simple differential compensation (much…
A variety of high-energy astrophysical phenomena are powered by the release -- via magnetic reconnection -- of the energy stored in oppositely directed fields. Single-fluid resistive magnetohydrodynamic (MHD) simulations with uniform…
The retarded vector potential of a point magnetic dipole with an arbitrary time dependence undergoing accelerated relativistic motions is derived. A novel expression for the angular distribution of the radiated power of an arbitrary moving…
Soft, repulsive run-and-tumble particles display emergent effective interactions as they appear to stick to each other in spite of the absence of attractive forces. This effective attraction emerges at strong enough repulsion and large…
In this work we use classical electromagnetism to analyse a three-phase induction motor. We first cast the motor as a boundary value problem involving two phenomenological time-constants. These are derived from the widely used equivalent…
We consider a model of a biomembrane with attached proteins. The membrane is represented by a near spherical continuous surface and attached proteins are described as discrete rigid structures which attach to the membrane at a finite number…