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
AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Office of Science (SC)Details
Release Date
May 19, 2025Subject
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICSKeywords
first principles, Quantum Monte CarloDataset
Dataset Type
ND Numeric DataCite 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.