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Abstract: Solution of the electronic structure problem (often known as “quantum chemistry”) is a critical step in much of chemical simulation. For example, quantum chemistry is required to fit parameters for empirical force fields and also for ab initio molecular dynamics approaches which eschew force fields altogether. The recent introduction of stream processors such as graphical processing units (GPUs) promises to accelerate quantum chemistry calculations. We provide an overview of the differences between GPUs and conventional CPUs and discuss how quantum chemistry algorithms can be redesigned to use GPUs effectively. We show that accelerations of up to three orders of magnitude can be achieved (relative to conventional CPU implementations) by exploiting GPUs with redesigned algorithms. Several applications enabled by these advances are discussed, including an assessment of the size of QM regions needed to achieve convergence in QM/MM methods. Finally, we discuss the ab initio nanoreactor, which uses GPU-enabled ab initio molecular dynamics to discover reaction networks. We present the overall concept of the nanoreactor and some first applications to complex reaction networks in combustion and prebiotic chemistry.
BAGIM is sponsored by Dassault Systemes, DNASTAR, LabAnswer, OpenEye Scientific, Schrodinger, Silicon Therapeutics, Acellera, Acpharis, Cambridge Crystallographic Data Centre, Chemical Computing Group, Dotmatics, Cresset, Cyrus Biotechnology, Optibrium, Team Arrayo, and Scilligence