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We propose a multistage method for making inference at all levels of a Bayesian hierarchical model (BHM) using natural data partitions to increase efficiency by allowing computations to take place in parallel form using software that is…
Algorithmic formulations of GPU programs provide a high-level alternative to device-specific code by expressing computations as compositions of well-defined parallel primitives (e.g., map, sort, reduce), rather than through handcrafted GPU…
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…
Boundary element methods (BEM) reduce a partial differential equation in a domain to an integral equation on the domain's boundary. They are particularly attractive for solving problems on unbounded domains, but handling the dense matrices…
We report an implementation of the lattice Boltzmann method (LBM) to integrate the Bloch-Torrey equation, which describes the evolution of the transverse magnetization vector and the fate of the signal of diffusion magnetic resonance…
Hidden Markov models (HMMs) are general purpose models for time-series data widely used across the sciences because of their flexibility and elegance. However fitting HMMs can often be computationally demanding and time consuming,…
Extracting scientific results from high-energy collider data involves the comparison of data collected from the experiments with synthetic data produced from computationally-intensive simulations. Comparisons of experimental data and…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…
High-performance computing systems are more and more often based on accelerators. Computing applications targeting those systems often follow a host-driven approach in which hosts offload almost all compute-intensive sections of the code…
Fluid dynamical simulations are often performed using cheap macroscopic models like the Euler equations. For rarefied gases under near-equilibrium conditions, however, macroscopic models are not sufficiently accurate and a simulation using…
This paper delivers a software -- libEMM -- for 3D controlled-source electromagnetics (CSEM) modelling in fictitious wave domain, based on the newly developed high-order finite-difference time-domain (FDTD) method on non-uniform grid. The…
An algorithm is proposed to implement unsteady jump boundary conditions, presenting discontinuity in physical quantities, within the lattice Boltzmann method (LBM). This is useful to tackle problems involving mass or heat transfer through…
Numerical models are starting to be used for determining the future behaviour of seismic faults and fault networks. Their final goal would be to forecast future large earthquakes. In order to use them for this task, it is necessary to…
To better understand the mechanics of injection-induced seismicity, we developed a two-dimensional numerical code to simulate both seismic and aseismic slip on non-planar faults and fault networks driven by fluid diffusion along permeable…
We present a variant of the immersed boundary method integrated with octree meshes for highly efficient and accurate Large-Eddy Simulations (LES) of flows around complex geometries. We demonstrate the scalability of the proposed method up…
We present a hybrid numerical approach to simulate quantum many body problems on two spatial dimensional quantum lattice models via the non-Abelian ab initio version of the density matrix renormalization group method on state-of-the-art…
In this work we address the complexity problem of the isogeometric Boundary Element Method by proposing a collocation scheme for practical problems in linear elasticity and the application of hierarchical matrices. For mixed boundary value…
The simulation of heat flow through heterogeneous material is important for the design of structural and electronic components. Classical analytical solutions to the heat equation PDE are not known for many such domains, even those having…
We present a coupling of the Finite Element and the Boundary Element Method in an isogeometric framework to approximate either two-dimensional Laplace interface problems or boundary value problems consisting in two disjoint domains. We…
Detailed detector simulation is the major consumer of CPU resources at LHCb, having used more than 90% of the total computing budget during Run 2 of the Large Hadron Collider at CERN. As data is collected by the upgraded LHCb detector…