A massively parallel tensor contraction framework for coupled-cluster computations

Precise calculation of molecular electronic wavefunctions by methods such as coupled-cluster requires the computation of tensor contractions, the cost of which has polynomial computational scaling with respect to the system and basis set sizes. Each contraction may be executed via matrix multiplicat...

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Bibliographic Details
Published in:	Journal of parallel and distributed computing Vol. 74; no. 12; pp. 3176 - 3190
Main Authors:	Solomonik, Edgar, Matthews, Devin, Hammond, Jeff R., Stanton, John F., Demmel, James
Format:	Journal Article
Language:	English
Published:	Elsevier Inc 01.12.2014
Subjects:	Aquariums Communication-avoiding algorithms Computation Coupled-cluster Coupling (molecular) Distributed memory Distributed processing Mathematical analysis Matrix multiplication Quantum chemistry Tensor contractions Tensors Topology-aware mapping Coupled-cluster Tensor contractions Matrix multiplication Topology-aware mapping Communication-avoiding algorithms
ISSN:	0743-7315, 1096-0848
Online Access:	Get full text
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