Description
The dataset contains all numerical data generated in support of the manuscript “Many‑body Benchmark of Electronic Charge and Spin Densities for Li1–xNiO2” (Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.5c02097, URL: https://pubs.acs.org/doi/10.1021/acs.jctc.5c02097). The materials included in this repository are:
1. Data files used to produce all figures and tables in the main manuscript and supporting information.
2. Benchmark density‑functional theory (DFT) datasets used for the charge‑ and spin‑density analyses.
3. Reference many‑body diffusion Monte Carlo (DMC) calculations and associated input/output files.
1. Data files used to produce all figures and tables in the main manuscript and supporting information.
2. Benchmark density‑functional theory (DFT) datasets used for the charge‑ and spin‑density analyses.
3. Reference many‑body diffusion Monte Carlo (DMC) calculations and associated input/output files.
| Date made available | 2026 |
|---|---|
| Publisher | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
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