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Keywords
(9)
Charged Couple Device
Electronic Structure
Graphic Processing Unit
Iterative Solution
manybody theory
Quantum Chemistry
Quantum Mechanical Calculation
Coupled Cluster
Gold Standard
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Quantum Chemical ManyBody Theory on Heterogeneous Nodes
Quantum Chemical ManyBody Theory on Heterogeneous Nodes,10.1109/SAAHPC.2011.28,A. Eugene DePrince III,Jeff R. Hammond
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Quantum Chemical ManyBody Theory on Heterogeneous Nodes
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A. Eugene DePrince III
,
Jeff R. Hammond
The
iterative solution
of the coupledcluster with single and double excitations (CCSD) equations is a very time consuming component of the "gold standard" in quantum chem istry, the CCSD(T) method. In an effort to accelerate accurate quantum mechanical calculations, we explore two implementation strategies for the
iterative solution
of the CC equations on graphics procesing units (GPUs). We consider a communication avoiding algorithm for the spinfree
coupled cluster
doubles (CCD) equations followed by a lowstorage algorithm for the spin free CCSD equations. In the communicationavoiding algorithm, the entire iterative procedure for the CCD method is performed on the GPU, resulting in accelerations of a factor of 45 relative to the pure CPU algorithm. The lowstorage CCSD algorithm requires that a minimum of 4o 2 v 2 +2ov elements be stored on the device, where o and v represent the number of orbitals occupied and unoccupied in the reference configuration, respectively. The algorithm masks the transfer time for copying large amounts of data to the GPU by overlapping GPU and CPU computations. The periteration costs of this hybrid GPU/CPU algorithm are up to 4.06 times less than those of the pure CPU algorithm and up to 10.63 times less than those of the CCSD implementation found in the Molpro
electronic structure
package. These results provide insight into how to organize communication and computation as to maximize utilization of a GPU and multicore CPU at the same time.
Conference:
Symposium on Application Accelerators in HighPerformance Computing  SAAHPC
, 2011
DOI:
10.1109/SAAHPC.2011.28
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