Research Data supporting "Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights"
Description
Data and scripts to generate figures, etc., in publication.
See
- histograms_toc_figs_1_2 for the TOC graphics and figures 1 and 2.
- ccpVDZ_figs_3_4_5 for figures 3-5.
- fcidumps for the integral files (fcidumps) used for the HANDE calculations.
- python_modules_excitgen for some of the helper python scripts.
Format
External code/data 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 SPAWN* logging files from doi: 10.5281/zenodo.3497426 for the histograms if desired.
- Various python packages are needed as well, including pyscf (https://github.com/pyscf/pyscf).
Keywords
Monte Carlo, Electronic Structure, Coupled Cluster, Full Configuration Interaction
Relationships
Related Item: https://doi.org/10.5281/zenodo.3497426
Publication Reference: https://doi.org/10.1021/acs.jctc.8b00844https://www.repository.cam.ac.uk/handle/1810/288046
Sponsorship
Cambridge Philosophical Society.
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.
Funder references
EPSRC (1502865)
Royal Society (uf110161)
Royal Society (UF160398)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.30358
Rights
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/
Statistics
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Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)