Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers

Alistair P. Rendell; Timothy J. Lee; Andrew Komornicki; Stephen Wilson

doi:10.1007/BF01113267

Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers

Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki, Stephen Wilson

Research output: Contribution to journal › Article › peer-review

24 Citations (Scopus)

Abstract

Three previously reported algorithms for the evaluation of the fourth-order triple excitation energy component in many-body perturbation theory have been compared. Their implementation on current Intel distributed memory parallel computers has been investigated. None of the algorithms, which were developed for shared memory computer architectures, performed well since they lead to prohibitive IO demands. A new algorithm suitable for distributed memory machines is suggested and its implementation on two Intel i860 supercomputers is described. A high level of parallelism is obtained.

Original language	English
Pages (from-to)	271-287
Number of pages	17
Journal	Theoretica Chimica Acta
Volume	84
Issue number	4-5
DOIs	https://doi.org/10.1007/BF01113267
Publication status	Published - 1 Jan 1993
Externally published	Yes

Keywords

Fourth-order triple excitation energy
Intel distributed memory parallel computers
Many-body perturbation theory

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10.1007/BF01113267Licence: In Copyright

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Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers. / Rendell, Alistair P.; Lee, Timothy J.; Komornicki, Andrew; Wilson, Stephen.

In: Theoretica Chimica Acta, Vol. 84, No. 4-5, 01.01.1993, p. 271-287.

Research output: Contribution to journal › Article › peer-review

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