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Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

, , , and . CoRR, (2012)

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Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library., , , , , and . ICCSA (1), volume 5072 of Lecture Notes in Computer Science, page 1094-1107. Springer, (2008)Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model., , , , , , , , , and 8 other author(s). Journal of Computational Chemistry, 35 (8): 611-621 (2014)A Sparse SCF algorithm and its parallel implementation: Application to DFTB., , and . CoRR, (2014)Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond, , , and . CoRR, (2012)Quantum Monte Carlo with very large multideterminant wavefunctions., , , and . Journal of Computational Chemistry, 37 (20): 1866-1875 (2016)Spin-driven activation of dioxygen in various metalloenzymes and their inspired models., , , , , , , , and . Journal of Computational Chemistry, 32 (6): 1178-1182 (2011)Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community., , , , , , , , , and 20 other author(s). ISC Workshops, volume 10524 of Lecture Notes in Computer Science, page 309-324. Springer, (2017)Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond., , , and . Journal of Computational Chemistry, 34 (11): 938-951 (2013)QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond., , , and . VECPAR, volume 7851 of Lecture Notes in Computer Science, page 118-127. Springer, (2012)IRPF90: a programming environment for high performance computing. CoRR, (2009)