MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller-Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers
A new algorithm for massively parallel calculations of electron correlation energy of large molecules based on the resolution of identity second-order Møller-Plesset perturbation (RI-MP2) technique is developed and implemented into the quantum chemistry software NTChem. In this algorithm, a Message...
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| Published in: | Journal of chemical theory and computation Vol. 9; no. 12; pp. 5373 - 5380 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
10.12.2013
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| ISSN: | 1549-9626 |
| Online Access: | Get more information |
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