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Graphene SHDMC Data

  • Spanedda, Nicole | Oak Ridge National Laboratory
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Overview

Description

The data used to produce all of the figures and tables in the manuscript titled "Highly Accurate Many-Body Theory Reaches 2D Materials" can be found here. This data set includes: -SHDMC results for graphene -selected CI with and without re-normalized second-order perturbation (rPT2) theory corrections for graphene -data demonstrating that SHDMC displays an exponential rate of convergence -data used for sCI + rPT2 complete basis set extrapolation -data used to extrapolate SHDMC energies to the infinite basis limit -data used to demonstrate compactness of SHDMC wavefunction

Funding resources

DOE contract number

AC05-00OR22725

Originating research organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring organization

Office of Science (SC)

Details

DOI

10.13139/ORNLNCCS/2550557

Release date

May 19, 2025

Dataset

Dataset type

ND Numeric Data

Acknowledgements

Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:

This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.

Category

  • 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Keywords

  • first principles,
  • Quantum Monte Carlo