Related papers: A Multiscale Factorization Method for Simulating M…
We show that a stochastic approach enables calculations of the optical properties of large 2-dimensional and nanotubular excitonic molecular aggregates. Previous studies of such systems relied on numerically diagonalizing the dense and…
Monte Carlo simulations are a powerful tool to investigate the thermodynamic properties of atomic systems. In practice however, sampling of the complete configuration space is often hindered by high energy barriers between different regions…
The objective of the present paper is to use the well known Ross-Macdonald models as a prototype, incorporating spatial movements, identifying different times scales and proving a singular perturbation result using a system of local and…
Modeling the time-varying covariance structures of high-dimensional variables is critical across diverse scientific and industrial applications; however, existing approaches exhibit notable limitations in either modeling flexibility or…
Accurate prediction of the macroscopic flow parameters needed to describe flow in porous media relies on a good knowledge of flow field distribution at a much smaller scale---in the pore spaces. The extent of the inertial effect in the pore…
We investigate a hybrid numerical algorithm aimed at the large-scale cosmological N-body simulation for the on-going and the future high precious sky surveys. It makes use of a truncated Fast Multiple Method (FMM) for short-range gravity,…
A method for analyzing liquid ligaments of a textural atomization process is presented in this article for the case of a rocket engine type assisted atomization process under combustion. The operating point positions the atomization process…
The extent to which quantum computers can simulate physical phenomena and solve the partial differential equations (PDEs) that govern them remains a central open question. In this work, one of the most fundamental PDEs is addressed: the…
Self-organized pattern formation is vital for many biological processes. Reaction-diffusion models have advanced our understanding of how biological systems develop spatial structures, starting from homogeneity. However, biological…
Despite the recognized importance of the multi-scale spatio-temporal organization of proteins, most computational tools can only access a limited spectrum of time and spatial scales, thereby ignoring the effects on protein behavior of the…
We present a new paradigm for the dynamical simulation of interacting many-boson open quantum systems. The method relies on a variational ansatz for the $n$-boson density matrix, in terms of a superposition of photon-added coherent states.…
We present an algorithm for quickly generating multiple realizations of N-body simulations to be used, for example, for cosmological parameter estimation from surveys of large-scale structure. Our algorithm uses a new method to resample the…
Ion adsorption and dynamics in porous carbons is crucial for many technologies such as energy storage and desalination. Nuclear Magnetic Resonance (NMR) spectroscopy is a key method to investigate such systems thanks to the possibility to…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
The mesoscopic concept is a way to deal with complex materials with an internal structure within continuum mechanics. It consists of extending the domain of the balance equations by mesoscopic variables and of introducing a local…
We present a multilevel Monte Carlo simulation method for analysing multi-scale physical systems via a hierarchy of coarse-grained representations, to obtain numerically-exact results, at the most detailed level. We apply the method to a…
Understanding frictional phenomena is a fascinating fundamental problem with huge potential impact on energy saving. Such an understanding requires monitoring what happens at the sliding buried interface, which is almost inaccessible by…
An open source software package for simulating thermal neutron propagation in geometry is presented. In this system, neutron propagation can be treated by either the particle transport method or the ray-tracing method. Supported by an…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
The paper analyses stochastic systems describing reacting molecular systems with a combination of two types of state spaces, a finite-dimensional, and an infinite dimenional part. As a typical situation consider the interaction of larger…