Research data and further information supporting "Large Scale Parallelization in Stochastic Coupled Cluster"
Spencer, James S
Vigor, Will A
Franklin, Ruth ST
Thom, Alex JW
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Spencer, J. S., Neufeld, V., Vigor, W. A., Franklin, R. S., & Thom, A. J. (2019). Research data and further information supporting "Large Scale Parallelization in Stochastic Coupled Cluster" [Dataset]. https://doi.org/10.17863/CAM.30359
This contains the data for this publications and some scripts needed for analysis, plotting figures and creating some of the results. To follow where most of the results come from, please download HANDE QMC (https://github.com/hande-qmc/hande, 10.5281/zenodo.1158670). For more information, see the README files within the dataset.
External code possibly needed in addition to this provided data/scipts: - Download HANDE QMC (https://github.com/hande-qmc/hande, 10.5281/zenodo.1158670) if you want to reproduce QMC results. - Download code from https://github.com/abrandoned/murmur2 for excitor behaviour analysis. - Various python packages are needed as well.
Coupled cluster Monte Carlo, Monte Carlo, Parallelization, Electronic Structure
Publication Reference: https://doi.org/10.1063/1.5047420https://www.repository.cam.ac.uk/handle/1810/286737
Thomas Young Centre, TYC-101. Cambridge Philosophical Society. EPSRC. CHESS. This work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk) and the UK Research Data Facility (http://www.archer.ac.uk/documentation/rdf-guide), grant e507. This work was performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (www.csd3.cam.ac.uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/P020259/1), and DiRAC funding from the Science and Technology Facilities Council (www.dirac.ac.uk).
Royal Society (uf110161)
Royal Society (UF160398)
This record's DOI: https://doi.org/10.17863/CAM.30359
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