Ryan Stocks
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View article: Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials
Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials Open
The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theo…
View article: Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters Open
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 improve…
View article: Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics
Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics Open
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially de…
View article: A global atlas of pumped hydro systems that repurpose existing mining sites
A global atlas of pumped hydro systems that repurpose existing mining sites Open
Large amounts of energy storage are required to support high levels of solar and wind power. Pumped hydro energy storage comprises the majority of global energy storage for the electricity industry. A previous study identified 616,000 pote…
View article: October 2022
October 2022 Open
Centre was highly successful in building research capability through the 250 researchers across 30 universities, plus 150 postgraduates supported by a
View article: Pathway to 100% Renewable Electricity
Pathway to 100% Renewable Electricity Open
Solar photovoltaics (PVs) and wind constitute more than 60% of global annual net new capacity additions. Balancing an electricity system with 30-100% variable PV and wind is straightforward using off-the-shelf techniques comprising stronge…