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

Autor:	Alistair P. Rendell, Andrew Komornicki, Timothy J. Lee, Stephen Wilson
Rok vydání:	1993
Předmět:	Parallelism (rhetoric) Fourth order Shared memory Computer science Excited state Parallel algorithm Distributed memory Chiropractics Perturbation theory (quantum mechanics) Parallel computing Physical and Theoretical Chemistry Energy (signal processing)
Zdroj:	Theoretica Chimica Acta. 84:271-287
ISSN:	1432-2234 0040-5744
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9264daec434fa588868ab8372d5e7e27 https://doi.org/10.1007/bf01113267 Zobrazit plný text záznamu Full text from SpringerLink