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Graphene SHDMC Data

    Nicole Spanedda | Oak Ridge National Laboratory
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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 Information

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

Release Date

May 19, 2025

Subject

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Keywords

first principles, Quantum Monte Carlo

Dataset

Dataset Type

ND Numeric Data

Cite This Dataset:

Spanedda, N. (2025). Graphene SHDMC Data. Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/2550557.

Acknowledgements

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.