There are several ongoing projects on accelerating quantum chemistry codes using CUDA-enabled GPUs, including work on Gaussian and GAMESS. The charts below are representative results, followed by links to software and technical reports on CUDA acceleration of computational chemistry.
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Direct self-consistent field (SCF) calculations
Ufimtsev and Martinez
Two-Electron integral evaluation
Koji Yasuda
Download Molecular Dynamics Software for CUDA
Technical Reports on Computational Chemistry on CUDA
Presentations
GPU Technology Conference 2012
Enabling Faster Material Science Modeling Using the Accelerated Quantum Espresso – Irish Centre for High-End Computing
A Quantum Chemistry Domain-Specific Language for Heterogeneous Clusters– Pacific Northwest National Labs
VASP Accelerated with GPUs– University of Chicago
Large-Scale First Principle Pseudopotential DFT Calculations on GPU Cluster– Chinese Academy of Sciences
Quantum Chemistry: Automated Code Generation and Optimization for GPU Kernels – Stanford
More presentations are available on GTC On-Demand.
CUDA-Acceleration in Related Verticals
See Also