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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| Vydané v: | Journal of chemical theory and computation Ročník 9; číslo 12; s. 5373 - 5380 |
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| Hlavní autori: | , |
| Médium: | Journal Article |
| Jazyk: | English |
| Vydavateľské údaje: |
United States
10.12.2013
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| ISSN: | 1549-9626 |
| On-line prístup: | Zistit podrobnosti o prístupe |
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