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Our new article, Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library,” by Roberto Olivares-Amaya, Mark A. Watson, Richard G. Edgar, Leslie Vogt, Yihan Shao and Alan Aspuru-Guzik, is now available online at the JCTC website: http://pubs.acs.org/doi/abs/10.1021/ct900543q Abstract Two new tools for the acceleration of computational chemistry codes using [click on link for more...] scigpugemm0.8 – a tarball of the v0.8 release of the SciGPU-GEMM library. Matrix-matrix multiplications are common in quantum chemistry calculations, and can benefit enormously from GPU acceleration. Although NVIDIA provides an implementation of the BLAS *GEMM routines with its CUDA distribution, two key problems exist when trying to use these from existing code Most GPUs in current use have limited [click on link for more...] Taxol speedup In our recently submitted paper (R. Olivares-Amaya et al, JCTC), the Alan Aspuru-Guzik group has presented a new implementation of the quantum chemistry method RI-MP2 (resolution-of-the-identity second-order Møller-Plesset perturbation theory) accelerated using GPUs and the MGEMM library published on this website. For the 168-atom valinomycin molecule in a cc-pVDZ basis set, we observed [click on link for more...] This is presentation I gave in Tokyo outlining the use of mixed-precision approaches to accelerating linear algebra in correlated quantum chemistry calculations using GPUs. HaRIKEN is a collaboration between Harvard University and the RIKEN National Laboratory near Tokyo, Japan. Download slides [1.49 MB]: 20090907_RIKEN |
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