Detail

Dataset for Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties

Tiihonen, Juha; Clay III, Raymond C.; Krogel, Jaron T.

Organizations

MDF Open

Year

2021

Source Name

tiihonen_forces

License

CC-BY 4.0

Contacts

Jaron T. Krogel

DOI

10.18126/136a-d6x2 View on Datacite
QMCPACK input and output files for forces of atoms and dimers used to derive scaling properties of statistical variance and computational cost as a function of the effective pseudopotential core charge. Postprocessing facilities to analyze the data in a reblocked tail regression estimator framework.