KerneLDI accelerates exchange-correlation integration in Kohn-Sham DFT by up to 10x through block-structured matrix multiplication that exploits spatial locality on GPUs while preserving accuracy.
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Recent developments in the general atomic and molecular electronic structure system
4 Pith papers cite this work, alongside 1,291 external citations. Polarity classification is still indexing.
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A multi-stage computational workflow identified and experimentally validated a photoactive PARP1 inhibitor exhibiting 15-fold light-dependent activity increase at 519 nm.
An accelerated hpcanalysis framework ingests performance data from 100,000 MPI ranks in 9.69 seconds, delivers up to 314x GPU speedup, maps network congestion on Aurora, and uses a new tri-dimensional model to identify 32.28% potential speedup in a GAMESS workload on Frontier.
citing papers explorer
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Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
KerneLDI accelerates exchange-correlation integration in Kohn-Sham DFT by up to 10x through block-structured matrix multiplication that exploits spatial locality on GPUs while preserving accuracy.
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Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors
A multi-stage computational workflow identified and experimentally validated a photoactive PARP1 inhibitor exhibiting 15-fold light-dependent activity increase at 519 nm.
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Enhancing Performance Insight at Scale: A Heterogeneous Framework for Exascale Diagnostics
An accelerated hpcanalysis framework ingests performance data from 100,000 MPI ranks in 9.69 seconds, delivers up to 314x GPU speedup, maps network congestion on Aurora, and uses a new tri-dimensional model to identify 32.28% potential speedup in a GAMESS workload on Frontier.
- Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters