Related papers: BIGSTICK: A flexible configuration-interaction she…

For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…

Many interesting phenomena are characterized by the complex interaction of different physical processes, each often best modeled numerically via a specific approach. In this paper, we present the design and implementation of an…

The mildly non-linear regime of cosmic structure formation holds much of the information that upcoming large-scale structure surveys aim to exploit, making fast and accurate predictions on these scales essential. We present the $N$-body…

In recent years, large-scale models have demonstrated state-of-the-art performance across various domains. However, training such models requires various techniques to address the problem of limited computing power and memory on devices…

Loosely coupled programming is a powerful paradigm for rapidly creating higher-level applications from scientific programs on petascale systems, typically using scripting languages. This paradigm is a form of many-task computing (MTC) which…

Flexibility at hardware level is the main driving force behind adaptive systems whose aim is to realise microarhitecture deconfiguration 'online'. This feature allows the software/hardware stack to tolerate drastic changes of the workload…

This paper presents a distributed stochastic model predictive control (SMPC) approach for large-scale linear systems with private and common uncertainties in a plug-and-play framework. Using the so-called scenario approach, the centralized…

In recent years, there is a surge on machine learning applications in industry. Many of them are based on popular AI frameworks like Tensorflow, Torch, Caffe, or MxNet, etc, and are enpowered by accelerator platforms such as GPUs. One…

We introduce a hybrid many-body approach that combines the flexibility of the No-Core Shell Model (NCSM) with the efficiency of Multi-Configurational Perturbation Theory (MCPT) to compute ground- and excited-state energies in arbitrary…

We describe a computational framework for simulating suspensions of rigid particles in Newtonian Stokes flow. One central building block is a collision-resolution algorithm that overcomes the numerical constraints arising from particle…

Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…

We have developed molecular dynamics codes for a short-range interaction potential that adopt both the flat-MPI and MPI/OpenMP hybrid parallelizations on the basis of a full domain decomposition strategy. Benchmark simulations involving up…

This paper describes a massively parallel code for a state-of-the art thermal lattice- Boltzmann method. Our code has been carefully optimized for performance on one GPU and to have a good scaling behavior extending to a large number of…

This paper proposes an adaptive stochastic Model Predictive Control (MPC) strategy for stable linear time invariant systems in the presence of bounded disturbances. We consider multi-input multi-output systems that can be expressed by a…

The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and currently holds the world record for the largest molecular…

Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct…

A practical and scalable multicast beamformer design in multi-input multi-output~(MIMO) coded caching~(CC) systems is introduced in this paper. The proposed approach allows multicast transmission to multiple groups with partially…

This paper is focused on improving multi-GPU performance of a research CFD code on structured grids. MPI and OpenACC directives are used to scale the code up to 16 GPUs. This paper shows that using 16 P100 GPUs and 16 V100 GPUs can be…

We present a collision model for particle-particle and particle-wall interactions in interface-resolved simulations of particle-laden flows. Three types of inter-particle interactions are taken into account: (1) long- and (2) short-range…

Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…