Abstract
A parallel distributed implementation of the second‐order Møller‐Plesset perturbation theory method, widely used in quantum chemistry, is presented. Parallelization strategy and performance for the HONDO quantum chemistry program running on a network of Unix computers are also discussed. Superlinear speedups are obtained through a combined use of the CPU and memory of the different processors. Performance for standard and direct algorithms are presented and discussed. A superdirect algorithm that eliminates the communication bottleneck during the integral transformation step is also proposed. © 1995 by John Wiley & Sons, Inc.
| Original language | English |
|---|---|
| Pages (from-to) | 395-404 |
| Number of pages | 10 |
| Journal | Journal of Computational Chemistry |
| Volume | 16 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1995 |
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
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Márquez, A. M., & Dupuis, M. (1995). Parallel computation of the MP2 energy on distributed memory computers. Journal of Computational Chemistry, 16(4), 395-404. https://doi.org/10.1002/jcc.540160402