31 citations · 59 across the 8 of their papers we have counts for
8 papers
A Machine Learning Approach Towards Runtime Optimisation of Matrix Multiplication
Yufan Xia, Marco De La Pierre, Amanda S. Barnard +1
The GEneral Matrix Multiplication (GEMM) is one of the essential algorithms in scientific computing. Single-thread GEMM implementations are well-optimised with techniques like bloc…
Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials
Ryan Stocks, Jorge L. Galvez Vallejo, Fiona C. Y. Yu +5
The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum me…
Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
Elise Palethorpe, Ryan Stocks, Giuseppe M. J. Barca
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…
Multi-GPU RI-HF Energies and Analytic Gradients Towards High Throughput Ab Initio Molecular Dynamics
Ryan Stocks, Elise Palethorpe, Giuseppe M. J. Barca
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graph…
Machine-Learning-Driven Runtime Optimization of BLAS Level 3 on Modern Multi-Core Systems
Yufan Xia, Giuseppe Maria Junior Barca
BLAS Level 3 operations are essential for scientific computing, but finding the optimal number of threads for multi-threaded implementations on modern multi-core systems is challen…
Three- and four-electron integrals involving Gaussian geminals: fundamental integrals, upper bounds and recurrence relations
Giuseppe M. J. Barca, Pierre-François Loos
We report the three main ingredients to calculate three- and four-electron integrals over Gaussian basis functions involving Gaussian geminal operators: fundamental integrals, uppe…
Recurrence relations for four-electron integrals over Gaussian basis functions
Giuseppe M. J. Barca, Pierre-François Loos
In the spirit of the Head-Gordon-Pople algorithm, we report vertical, transfer and horizontal recurrence relations for the efficient and accurate computation of four-electron integ…
Many-electron integrals over gaussian basis functions. I. Recurrence relations for three-electron integrals
Giuseppe M. J. Barca, Pierre-François Loos, Peter M. W. Gill
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaus…