Related papers: Fast algorithms for classical $X\to 0$ diffusion-r…
Near-term large quantum computers are not able to operate as a single processing unit. It is therefore required to partition a quantum circuit into smaller parts, and then each part is executed on a small unit. This approach is known as…
Molecular docking is a critical process for drug discovery and challenging due to the complexity and size of biomolecular systems, where the optimal binding configuration of a drug to a target protein is determined. Hybrid classical-quantum…
Accurate mesh-free simulation of fluid flows involving complex boundaries requires that the boundaries be captured accurately in terms of particles. In the context of incompressible/weakly-compressible fluid flow, the SPH method is more…
Parameter fitting of data to a proposed equation almost always consider these parameters as independent variables. Here, the method proposed optimizes an arbitrary number of variables by the minimization of a function of a single variable.…
Diffusion processes with boundaries are models of transport phenomena with wide applicability across many fields. These processes are described by their probability density functions (PDFs), which often obey Fokker-Planck equations (FPEs).…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
We present an ``equation-free'' multiscale approach to the simulation of unsteady diffusion in a random medium. The diffusivity of the medium is modeled as a random field with short correlation length, and the governing equations are cast…
The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…
We address the now classical problem of a diffusion process that crosses over from a ballistic behavior at short times to a fractional diffusion (sub- or super-diffusion) at longer times. Using the standard non-Markovian diffusion equation…
In this paper we present a fast algorithm for the numerical solution of systems of reaction-diffusion equations, $\partial_t u + a \cdot \nabla u = \Delta u + F (x, t, u)$, $x \in \Omega \subset \mathbf{R}^3$, $t > 0$. Here, $u$ is a…
This paper deals with the problem of simulating dense dispersed systems composed by large numbers of particles undergoing ballistic aggregation. The most classical approaches for dealing with such problems are represented by the so-called…
Reaction-diffusion models are common in many areas of statistical physics, where they describe the late-time dynamics of chemical reactions. Using a Bose gas representation, which maps the real-time dynamics of the reactants to the…
Algorithmic approach is based on the assumption that any quantum evolution of many particle system can be simulated on a classical computer with the polynomial time and memory cost. Algorithms play the central role here but not the…
Brownian Dynamics algorithms are widely used for simulating soft-matter and biochemical systems. In recent times, their application has been extended to the simulation of coarse-grained models of cellular networks in simple organisms. In…
We develop an immersed-boundary approach to modeling reaction-diffusion processes in dispersions of reactive spherical particles, from the diffusion-limited to the reaction-limited setting. We represent each reactive particle with a…
This study concerns with singularly perturbed systems of second-order reaction-diffusion equations in ODE's. To handle this type of problems, a numerical-asymptotic hybrid method is employed. In this hybrid method, an efficient asymptotic…
While dissipation has traditionally been viewed as an obstacle to quantum coherence, it is increasingly recognized as a powerful computational resource. Dissipative protocols can prepare complex many-body quantum states by leveraging…
In order to describe or estimate different quantities related to a specific random variable, it is of prime interest to numerically generate such a variate. In specific situations, the exact generation of random variables might be either…
Since diffusion processes arise in so many different fields, efficient tech-nics for the simulation of sample paths, like discretization schemes, represent crucial tools in applied probability. Such methods permit to obtain approximations…
In this article we propose a unified framework in order to study reaction-diffusion systems containing self- and cross-diffusion using a free energy approach. This framework naturally leads to the formulation of an energy law, and to a…