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MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
In this work, we consider the solution of fluid-structure interaction problems using a monolithic approach for the coupling between fluid and solid subproblems. The coupling of both equations is realized by means of the arbitrary…
The bulk-synchronous parallel (BSP) model provides a framework for writing parallel programs with predictable performance. In this paper we extend the BSP model to support what we will call pseudo-streaming algorithms for accelerators. We…
Binarized Neural Networks (BNNs) significantly reduce the computation and memory demands with binarized weights and activations compared to full-precision NNs. Executing a layer in a BNN on different devices of a heterogeneous…
Current computational systems are heterogeneous by nature, featuring a combination of CPUs and GPUs. As the latter are becoming an established platform for high-performance computing, the focus is shifting towards the seamless programming…
We present efficient algorithms to build data structures and the lists needed for fast multipole methods. The algorithms are capable of being efficiently implemented on both serial, data parallel GPU and on distributed architectures. With…
We employ the Partially Saturated Cells Method (PSM) to model the interaction between the fluid flow and solid moving objects as an extension to the conventional lattice Boltzmann method. We introduce an efficient and accurate method for…
To explore the possibilities of a near-term intermediate-scale quantum algorithm and long-term fault-tolerant quantum computing, a fast and versatile quantum circuit simulator is needed. Here, we introduce Qulacs, a fast simulator for…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
Quantum circuit simulation is crucial for the development of quantum algorithms, particularly given the high cost and noise limitations of physical quantum hardware. While full-state quantum circuit simulation is commonly employed for…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
A multi-platform validation and analysis framework for public Monte Carlo simulation for high-energy particle collisions is discussed. The front-end of this framework uses the Python programming language, while the back-end is written in…
This paper proposes a versatile high-performance execution model, inspired by systolic arrays, for memory-bound regular kernels running on CUDA-enabled GPUs. We formulate a systolic model that shifts partial sums by CUDA warp primitives for…
Quantum computing has the potential to offer substantial computational advantages over conventional computing. Recent advances in quantum computing hardware and algorithms have enabled a class of classically parallel quantum workloads,…
Important computational physics problems are often large-scale in nature, and it is highly desirable to have robust and high performing computational frameworks that can quickly address these problems. However, it is no trivial task to…
Fast execution of complex quantum circuit simulations are crucial for verification of theoretical algorithms paving the way for their successful execution on the quantum hardware. However, the main stream CPU-based platforms for circuit…
New algorithms and optimization techniques are needed to balance the accelerating trend towards bandwidth-starved multicore chips. It is well known that the performance of stencil codes can be improved by temporal blocking, lessening the…
Reinforcement Learning (RL) has become the most effective post-training approach for improving the capabilities of Large Language Models (LLMs). In practice, because of the high demands on latency and memory, it is particularly challenging…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
We present the W-SLDA Toolkit, a general-purpose software package for simulating ultracold Fermi gases within the framework of density functional theory and its time-dependent extensions. The toolkit enables fully microscopic studies of…