相关论文: BRTSim, a general-purpose computational solver for…
The use of Bayesian adaptive designs for randomised controlled trials has been hindered by the lack of software readily available to statisticians. We have developed a new software package (Bayesian Adaptive Trials Simulator Software -…
This paper presents an improved immersed moving boundary model (IBM) for solving complex fluid-particle interactions in a coupled lattice Boltzmann method (LBM) and an adhesive discrete element method (DEM), using the "partially saturated…
We present a new algorithm, MULTIGRAIN, for modelling the dynamics of an entire population of small dust grains immersed in gas, typical of conditions that are found in molecular clouds and protoplanetary discs. The MULTIGRAIN method is…
In this paper, we show that unbalanced optimal transport provides a convenient framework to handle reaction and diffusion processes in a unified metric framework. We use a constructive method, alternating minimizing movements for the…
The goal of this work is to develop a numerical simulation that accurately captures the biomechanical response of bacterial biofilms and their associated extracellular matrix (ECM). In this, the second of a two-part effort, the primary…
High throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to…
A new OpenFOAM application to simulate multiphase flows in porous media is formulated and tested. The proposed solver combines the Eulerian multi-fluid formulation for a system of phase fractions with Darcy's law for flows through porous…
We address in this thesis the current need to design new parallel algorithms and tools that ease the development of geodynamic modelling applications that are suited for today's and tomorrow's hardware. We present (1) the MATLAB HPC…
Building multiscale biological models requires integrating independently developed submodels, which involves sharing variables and coordinating execution. Most existing tools focus on isolated mechanisms and numerical methods, but rarely…
We introduce a new flexible one-dimensional photochemical model named Photochemical and RadiatiOn Transport model for Extensive USe (PROTEUS), which consists of a Python graphical user interface (GUI) program and Fortran 90 modules. PROTEUS…
We introduce BriskStream, an in-memory data stream processing system (DSPSs) specifically designed for modern shared-memory multicore architectures. BriskStream's key contribution is an execution plan optimization paradigm, namely RLAS,…
We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
Datacenters are vital to our digital society, but consume a considerable fraction of global electricity and demand is projected to increase. To improve their sustainability and performance, we envision that simulators will become primary…
Sediment transport over an erodible sediment bed is studied by particle resolved simulations with a hybrid parallel approach. To overcome the challenges of load imbalance in the traditional domain decomposition method when encountering…
Despite decades of advancements, the simulation of fluids remains one of the most challenging areas of in scientific computing. Supported by the necessity of gradient information in deep learning, differentiable simulators have emerged as…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
An environmental cell high resolution electron microscope (EHREM) has been developed for in situ studies of dynamic chemical reactions on the atomic scale. It allows access to metastable intermediate phases of catalysts and to sequences of…
Vlasov solvers that operate on a phase-space grid are highly accurate but also numerically demanding. Coarse velocity space resolutions, which are unproblematic in particle-in-cell (PIC) simulations, can lead to numerical heating or…
The Lattice Boltzmann method has been gaining acceptance for hydrodynamic problems involving complex boundaries, non-equilibrium dynamics and interfacial phenomena in multiphase or multicomponent systems. lb2d.pm is a Perl module offering a…