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
AC05-00OR22725Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Office of Science (SC)Details
DOI
10.13139/ORNLNCCS/2550557Release date
May 19, 2025Dataset
Dataset type
ND Numeric DataAcknowledgements
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