Many-body quantum chemistry on graphics processing units

A. Eugene DePrince III, Jeff R. Hammond, Stephen K. Gray
Argonne National Laboratory
SciDAC, 2011


   title={Many-body quantum chemistry on graphics processing units},

   author={DePrince III, A.E. and Hammond, J.R. and Gray, S.K. and others},



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Heterogeneous nodes composed of a multicore CPU and at least one graphics processing unit (GPU) are increasingly common in high-performance scientific computing, and significant programming effort is currently being undertaken to port existing scientific algorithms to these unique architectures. We present implementations for two many-body quantum chemistry methods on heterogeneous nodes: the coupled-cluster with single and double excitations (CCSD) and time-dependent configuration interaction with single and double excitations (TD-CISD) methods. Both methods can be implemented on a computer as a series of dense matrix-matrix multiplications, operations that GPUs are particularly adept at performing. The GPU-accelerated CCSD algorithm is as much as 4.3 times faster than the corresponding CPU algorithm and 9.7 times faster than the algorithm in the Molpro package. The TD-CISD algorithm is accelerated by as much as a factor of 3.9 by GPUs. Enhanced performance is achieved by overlapping CPU and GPU computations.
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