相关论文: The auxiliary region method: A hybrid method for c…

The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…

Parallel computing is omnipresent in today's scientific computer landscape, starting at multicore processors in desktop computers up to massively parallel clusters. While domain decomposition methods have a long tradition in computational…

The aim of this paper is to propose a novel methodology to deal with micro-structural boundary conditions for the analysis of granular materials. The response of the granular assembly is modelled through the discrete element method (DEM),…

The existing literature on stochastic simulation of chemical reaction networks has a tendency to move as quickly as possible to the abstract formulation of the stochastic dynamics in terms of probabilities based on the concept of the…

Adaptive Mesh Refinement (AMR) enhances the Finite Element Method, an important technique for simulating complex problems in engineering, by dynamically refining mesh regions, enabling a favorable trade-off between computational speed and…

This paper presents and evaluates a framework for the coupling of subdomain-local projection-based reduced order models (PROMs) using the Schwarz alternating method following a domain decomposition (DD) of the spatial domain on which a…

This work introduces a new approach for accelerating the numerical analysis of time-domain partial differential equations (PDEs) governing complex physical systems. The methodology is based on a combination of a classical reduced-order…

We consider stochastic dynamics of self-propelled particles with nonlocal normalized alignment interactions subject to phase lag. The role of the lag is to indirectly generate chirality into particle motion. To understand large scale…

Searching for potential active compounds in large databases is a necessary step to reduce time and costs in modern drug discovery pipelines. Such virtual screening methods seek to provide predictions that allow the search space to be…

Probability Density Estimation (PDE) is a multivariate discrimination technique based on sampling signal and background densities defined by event samples from data or Monte-Carlo (MC) simulations in a multi-dimensional phase space. In this…

In this paper we introduce Co-Fusion, a dense SLAM system that takes a live stream of RGB-D images as input and segments the scene into different objects (using either motion or semantic cues) while simultaneously tracking and…

Applying the gradient discretisation method (GDM), the paper develops a comprehensive numerical analysis for the reaction diffusion model. Using only three properties, this analysis provides convergence results for several conforming and…

Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…

This paper tackles the problem of joint active and passive beamforming optimization for an intelligent reflective surface (IRS)-assisted multi-user downlink multiple-input multiple-output (MIMO) communication system. We aim to maximize…

This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible. Numerous renowned algorithms for tackling the compressed sensing problem…

The problem of mass diffusion in layered systems has relevance to applications in different scientific disciplines, e.g., chemistry, material science, soil science, and biomedical engineering. The mathematical challenge in these type of…

The advent of robust, reliable and accurate higher order Godunov schemes for many of the systems of equations of interest in computational astrophysics has made it important to understand how to solve them in multi-scale fashion. This is so…

We investigate a suitable application of Model Order Reduction (MOR) techniques for the numerical approximation of Turing patterns, that are stationary solutions of reaction-diffusion PDE (RD-PDE) systems. We show that solutions of…

Numerous processes across both the physical and biological sciences are driven by diffusion. Partial differential equations (PDEs) are a popular tool for modelling such phenomena deterministically, but it is often necessary to use…