<br/>Electronic structure methods based on the principles of quantum chemistry play an important role in aiding, designing and explaining experiments in chemistry and spectroscopy. Electronic structure methods such as coupled-cluster (CC) and equation-of-motion coupled-cluster (EOM-CC) are robust techniques for dealing with the ground-state and excited states of molecules with high accuracy albeit with a high computational cost. Faster and more efficient implementations of these methods are desirable in many applications. We will present new GPU-accelerated implementations for the CC and EOM-CC methods in the ab initio quantum chemistry package Q-Chem. Performance and scaling analysis of these CUDA- based implementations against the corresponding CPU implementations will be demonstrated.

GPU-accelerated implementations of advanced electronic structure methods in Q-Chem

249th National Meeting (2015)

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