Related papers: The Vectorization of the Tersoff Multi-Body Potent…
The increasing number of processing elements and decreas- ing memory to core ratio in modern high-performance platforms makes efficient strong scaling a key requirement for numerical algorithms. In order to achieve efficient scalability on…
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…
Tensor networks and quantum computation are two of the most powerful tools for the simulation of quantum many-body systems. Rather than viewing them as competing approaches, here we consider how these two methods can work in tandem. We…
Large-scale linear complementarity problems (LCPs) are repeatedly solved in interactive rigid-body simulations. The projected Gauss-Seidel method is often employed for LCPs, since it has advantages in computation time, numerical robustness,…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…
Accurate force fields are necessary for predictive molecular simulations. However, developing force fields that accurately reproduce experimental properties is challenging. Here, we present a machine learning directed, multiobjective…
Molecules have a number of distinct properties whose importance and application vary. Often, in reality, labels for some properties are hard to achieve despite their practical importance. A common solution to such data scarcity is to use…
As heterogeneous supercomputing architectures leveraging GPUs become increasingly central to high-performance computing (HPC), it is crucial for computational fluid dynamics (CFD) simulations, a de-facto HPC workload, to efficiently utilize…
Today's world of scientific software for High Energy Physics (HEP) is powered by x86 code, while the future will be much more reliant on accelerators like GPUs and FPGAs. The portable parallelization strategies (PPS) project of the High…
Exact diagonalization is a well-established method for simulating small quantum systems. Its applicability is limited by the exponential growth of the so-called Hamiltonian matrix that needs to be diagonalized. Physical symmetries are…
Optimizing the structure of molecules to achieve desired properties is a central bottleneck across the chemical sciences, particularly in the pharmaceutical industry where it underlies the discovery of new drugs. Since molecular property…
With the widespread adoption of Large Language Models (LLMs), the demand for high-performance LLM inference services continues to grow. To meet this demand, a growing number of AI accelerators have been proposed, such as Google TPU, Huawei…
Tensor Cores have been an important unit to accelerate Fused Matrix Multiplication Accumulation (MMA) in all NVIDIA GPUs since Volta Architecture. To program Tensor Cores, users have to use either legacy wmma APIs or current mma APIs.…
This paper concerns development of a high-performance implementation of the Particle-in-Cell method for plasma simulation on Intel Xeon Phi coprocessors. We discuss suitability of the method for Xeon Phi architecture and present our…
With the increasing size and complexity of data produced by large scale numerical simulations, it is of primary importance for scientists to be able to exploit all available hardware in heterogenous High Performance Computing environments…
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…
Quantum simulators offer a new opportunity for the experimental exploration of non-equilibrium quantum many-body dynamics, which have traditionally been characterized through expectation values or entanglement measures, based on density…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The expanding hardware diversity in high performance computing adds enormous complexity to scientific software development. Developers who aim to write maintainable software have two options: 1) To use a so-called data locality abstraction…