Research data and further information supporting "Accelerating Convergence in Fock Space Quantum Monte Carlo Methods"
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Neufeld, V., & Thom, A. (2021). Research data and further information supporting "Accelerating Convergence in Fock Space Quantum Monte Carlo Methods" [Dataset]. https://doi.org/10.17863/CAM.40122
These files supplement J. Chem. Theory Comput. 2020, 16, 3, 1503–1510. For figures 1-3 and the TOC graphics, see "ueg" folder. For figures 4, 5 and the Cr2 initiator study, see "chromium_dimer" folder. For the stochastic (and some FCI calculations for expected values as well as some Hilbert space estimations), the HANDE QMC code was used, https://github.com/hande-qmc/hande (or, possibly for older versions, https://doi.org/10.5281/zenodo.1158670). See output file git hashes for version. Note that some python files were cleaned up for upload here (e.g. unused/irrelevant lines removed, etc). For code in folder det-proj, see its own licence and comments to what has been changed for upload. Various python packages were used, such as NumPy (https://numpy.org/), Matplotlib (https://matplotlib.org/), Pandas (https://pandas.pydata.org/) and SciPy (https://www.scipy.org/). The plotting scripts should work with these versions: Python 2.7.11, NumPy 1.13.0, Matplotlib 2.0.2, Pandas 0.17.1, SciPy 0.19.1.
calculations performed with HANDE QMC https://github.com/hande-qmc/hande The plotting scripts should work with these versions: Python 2.7.11, NumPy 1.13.0, Matplotlib 2.0.2, Pandas 0.17.1, SciPy 0.19.1.
Publication Reference: https://doi.org/10.1021/acs.jctc.9b01023https://www.repository.cam.ac.uk/handle/1810/301311
Royal Society (uf110161)
Royal Society (UF160398)
This record's DOI: https://doi.org/10.17863/CAM.40122
Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/