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Modelling the Runtime of the Gaussian Computational Chemistry Application and Assessing the Impacts of Microarchitectural Variations.

, , , , and . ICCS, volume 4 of Procedia Computer Science, page 281-291. Elsevier, (2011)

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Runtime sparse matrix format selection., and . ICCS, volume 1 of Procedia Computer Science, page 135-144. Elsevier, (2010)Micro-benchmarks for Cluster OpenMP Implementations: Memory Consistency Costs., , , and . IWOMP, volume 5004 of Lecture Notes in Computer Science, page 60-70. Springer, (2008)Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods., , , and . J. Comput. Chem., 21 (9): 788-811 (2000)Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism., , and . J. Comput. Chem., 14 (12): 1429-1439 (1993)Including Rigorous Numerical Bounds in Quantum Chemistry Calculations: Gaussian Integral Evaluation., and . CSE, page 75-82. IEEE Computer Society, (2008)Enabling the Efficient Use of SMP Clusters: The GAMESS/DDI Model., , , and . SC, page 41. ACM, (2003)Development and Application of a Hybrid Programming Environment on an ARM/DSP System for High Performance Computing., , , and . IPDPS, page 286-295. IEEE Computer Society, (2018)Use of SIMD Vector Operations to Accelerate Application Code Performance on Low-Powered ARM and Intel Platforms., , , , and . IPDPS Workshops, page 1107-1116. IEEE, (2013)Interval Arithmetic and Computational Science: Rounding and Truncation Errors in N-Body Methods., , , , and . ICCSA Workshops, page 457-466. IEEE Computer Society, (2007)Performance models for Cluster-enabled OpenMP implementations., , , and . ACSAC, page 1-8. IEEE Computer Society, (2008)