Mpi (message Passing Interface) - Catalysis

Relevant Publications

Groupy: An Open-Source Toolkit for Molecular Simulation and Property Calculation.

Issue Release: 2025

TTK is Getting MPI-Ready.

Issue Release: 2024

PopCluster: A Population Genetics Model-Based Toolset for Simulating, Inferring and Visualising Individual Admixture and Population Structure.

Issue Release: 2024

Bayesian Phylogenetic Analysis on multi-core Compute Architectures: Implementation and evaluation of BEAGLE in RevBayes with MPI.

Issue Release: 2024

The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems.

Issue Release: 2024

Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.

Issue Release: 2024

The Ithildin library for efficient numerical solution of anisotropic reaction-diffusion problems in excitable media.

Issue Release: 2024

A meshless computational framework for studying cold spray additive manufacturing including large numbers of powder particles with diverse characteristics.

Issue Release: 2024

Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation.

Issue Release: 2024

Parallelization of particle-based reaction-diffusion simulations using MPI.

Issue Release: 2024

High-throughput mesoscopic optical imaging data processing and parsing using differential-guided filtered neural networks.

Issue Release: 2024

NMF Clustering: Accessible NMF-based Clustering Utilizing GPU Acceleration.

Issue Release: 2023

A Halo abstraction for distributed n-dimensional structured grids within the C++ PGAS library DASH.

Issue Release: 2023

2D-Dwell-Time Analysis with Simulations of Ion Channel Gating Using High Performance Computing.

Issue Release: 2023

NMFClustering: Accessible NMF-based clustering utilizing GPU acceleration.

Issue Release: 2023

An efficient watermarking algorithm for digital audio data in security applications.

Issue Release: 2023

Speed Up of Volumetric Non-Local Transform-Domain Filter Utilising HPC Architecture.

Issue Release: 2023

Introduction to the Monte Carlo dose engine COMPASS for BNCT.

Issue Release: 2023

Implementation of residue-level coarse-grained models in GENESIS for large-scale molecular dynamics simulations.

Issue Release: 2022

New TNT routines for parallel computing with MPI.

Issue Release: 2022

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