Repository logo
 

Research Data supporting "Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights"


No Thumbnail Available

Type

Dataset

Change log

Authors

Neufeld, VA 
Thom, Alex JW 

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.

Version

Software / Usage instructions

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

Publisher

Sponsorship
EPSRC (1502865)
Royal Society (uf110161)
Royal Society (UF160398)
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.
Relationships
Supplements: