Related papers: GridFF: Efficient Simulation of Organic Molecules …
Accurate simulation to dynamics of axial piston pump (APP) is essential for its design, manufacture and maintenance. However, limited by computation capacity of CPU device and traditional solvers, conventional iteration methods are…
Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area…
This paper introduces a fast Central Processing Unit (CPU) implementation of geodesic morphological operations using stream processing. In contrast to the current state-of-the-art, that focuses on achieving insensitivity to the filter sizes…
With high computation power and memory bandwidth, graphics processing units (GPUs) lend themselves to accelerate data-intensive analytics, especially when such applications fit the single instruction multiple data (SIMD) model. However,…
We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…
Many biologically important ligands of proteins are large, flexible, and often charged molecules that bind to extended regions on the protein surface. It is infeasible or expensive to locate such ligands on proteins with standard methods…
Breadth-first search (BFS) is a fundamental graph algorithm that presents significant challenges for parallel implementation due to irregular memory access patterns, load imbalance and synchronization overhead. In this paper, we introduce a…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
In this paper, a new progressive mesh algorithm is introduced in order to perform fast physical simulations by the use of a lattice Boltzmann method (LBM) on a single-node multi-GPU architecture. This algorithm is able to mesh automatically…
Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…
Recent advances in distance-based protein folding have led to a paradigm shift in protein structure prediction. Through sufficiently precise estimation of the inter-residue distance matrix for a protein sequence, it is now feasible to…
Simulation of atomic resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Recent progress in artificial intelligence (AI) and high-performance computing (HPC) have brought potentially game-changing opportunities in accelerating reactive flow simulations. In this study, we introduce an open-source computational…
We present a GPU-friendly framework for real-time implicit simulation of elastic material in the presence of frictional contacts. The integration of hyperelasticity, non-interpenetration contact, and friction in real-time simulations…
We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been…