Related papers: Breaking the Exascale Barrier for the Electronic S…

This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved…

The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…

Proteinoids, as soft matter fluidic systems, are computational substrates that have been recently proposed for their analog computing capabilities. Such systems exhibit oscillatory electrical activity because of cationic and anionic…

The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…

Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…

We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

The field of neural quantum states has recently experienced a tremendous progress, making them a competitive tool of computational quantum many-body physics. However, their largest achievements to date mostly concern interacting spin…

Largely due to their increased native capacity for numerical intensity and power efficiency, reduced-precision floating-point computing resources, primarily used in artificial intelligence (AI) applications, have expanded at a greater rate…

Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO) basis sets poses a fundamental challenge. The…

Mixing precisions for performance has been an ongoing trend as the modern hardware accelerators started including new, and mostly lower-precision, data formats. The advantage of using them is a great potential of performance gain and energy…

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and…

A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

This paper reports large-scale direct numerical simulations of homogeneous-isotropic fluid turbulence, achieving sustained performance of 1.08 petaflop/s on gpu hardware using single precision. The simulations use a vortex particle method…

In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…

The social and economic impact of the COVID-19 pandemic demands the reduction of the time required to find a therapeutic cure. In the contest of urgent computing, we re-designed the Exscalate molecular docking platform to benefit from…

We present new results on the strong parallel scaling for the OpenACC-accelerated implementation of the high-order spectral element fluid dynamics solver Nek5000. The test case considered consists of a direct numerical simulation of…

Computational fluid dynamics and fluid-structure interaction simulations involving moving and deforming bodies is extremely hard. In this work, we present a graphical processing unit (GPU) optimized implementation of the sharp-interface…

In recent years, a new kind of accelerated hardware has gained popularity in the Artificial Intelligence (AI) and Machine Learning (ML) communities which enables extremely high-performance tensor contractions in reduced precision for deep…

Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…

We present the numerical relativity module within AthenaK, an open source performance-portable astrophysics code designed for exascale computing applications. This module employs the Z4c formulation to solve the Einstein equations. We…