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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Veröffentlicht in:	Journal of parallel and distributed computing 2014-12, Vol.74 (12), p.3176-3190
Hauptverfasser:	Solomonik, Edgar, Matthews, Devin, Hammond, Jeff R., Stanton, John F., Demmel, James
Format:	Artikel
Sprache:	eng
Schlagworte:	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
Online-Zugang:	Volltext
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