An efficient parallel algorithm for the calculation of canonical MP2 energies |
| |
Authors: | Baker Jon Pulay Peter |
| |
Affiliation: | Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA. baker@comp.uark.edu |
| |
Abstract: | We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Alml?f direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. |
| |
Keywords: | canonical MP2 energies parallel algorithm Saebo–Almlöf integral transformation |
本文献已被 PubMed 等数据库收录! |
|