Research data and further information supporting "Large Scale Parallelization in Stochastic Coupled Cluster"
Repository URI
Repository DOI
Change log
Authors
Spencer, James S
Neufeld, VA
Vigor, Will A
Franklin, Ruth ST
Thom, Alex JW
Description
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.
Version
Software / Usage instructions
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.
Keywords
Coupled cluster Monte Carlo, Monte Carlo, Parallelization, Electronic Structure
Publisher
Sponsorship
Royal Society (uf110161)
Royal Society (UF160398)
EPSRC (1502865)
Royal Society (UF160398)
EPSRC (1502865)
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).