Dataset for "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations"

The files and data used for "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations".

A.B. and H.S were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials.
An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.
The DMC and PW-DFT calculations used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under contract DE-AC02-06CH11357. The DFT calculation using Gaussian orbitals were carried out on computing resources in the University of Pittsburgh's Center for Research Computing. K.D.J. acknowledges NSF (CBET-2028826) for partial support of this work. S.U. was supported in part by the Pittsburgh Quantum Institute (PQI) Graduate Quantum Leader Award.