TY - JOUR
T1 - Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers
AU - Rendell, Alistair P.
AU - Lee, Timothy J.
AU - Komornicki, Andrew
AU - Wilson, Stephen
PY - 1993/1/1
Y1 - 1993/1/1
N2 - 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.
AB - 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.
KW - Fourth-order triple excitation energy
KW - Intel distributed memory parallel computers
KW - Many-body perturbation theory
UR - http://www.scopus.com/inward/record.url?scp=0010855348&partnerID=8YFLogxK
U2 - 10.1007/BF01113267
DO - 10.1007/BF01113267
M3 - Article
AN - SCOPUS:0010855348
VL - 84
SP - 271
EP - 287
JO - Theoretica Chimica Acta
JF - Theoretica Chimica Acta
SN - 0040-5744
IS - 4-5
ER -