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Our recent paper, entitled, `Accelerating correlated quantum chemistry calculations using graphical processing units’, by Mark A. Watson, Roberto Olivares-Amaya, Richard G. Edgar, Tomas Arias, and Alan Aspuru-Guzik, has been accepted for the special issue of Computing in Science and Engineering, `SI:Jul/Aug 2010 – High Performance Computing with Accelerators’. Our manuscript pre-print is available here. 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 A popular account of the SciGPU project has been posted online by the Harvard News Office. Writer Alvin Powell describes the “trio of projects at Harvard whose massive computing needs have prompted investigators to join forces to pioneer new computing techniques that will benefit not just radio astronomy, but quantum chemistry and neuroscience as well.” In interviews [click on link for more...] |
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