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Systematic correction of the density functional theory spectra via a quantum Monte Carlo approach

    Kayahan Saritas | Oak Ridge National Laboratory
    Jaron T. Krogel | Oak Ridge National Laboratory
    Fernando A. Reboredo | Oak Ridge National Laboratory
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Description

Numerical outputs and driver scripts supporting auxiliary-boson corrected diffusion Monte Carlo (ABCDMC) benchmarks on second-row neutral atoms, cations, and dications, plus a C2 molecule active-space study. Includes NIST reference energies, ABCDMC timestep extrapolation summaries, orbital generation inputs, singles-only CASCI driver scripts, an O-atom basis-set convergence study, and the PyQMC boson code snapshot used for the calculations.

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)

Project Identifier

MAT151

Details

DOI

https://doi.org/10.13139/OLCF/3387192

Release Date

July 31, 2026

Subject

MATERIALS SCIENCE

Dataset

Dataset Type

SW Software

Software

Python

Cite This Dataset:

Saritas, K., Krogel, J., Reboredo, F. (2026). Systematic correction of the density functional theory spectra via a quantum Monte Carlo approach. Oak Ridge National Laboratory. https://doi.org/10.13139/OLCF/3387192.

Acknowledgements

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Advanced Scientific Computing Research programs in the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.