Many-Body Benchmark of Electronic Charge and Spin Densities for Li <sub> 1– <i>x</i> </sub> NiO <sub>2</sub>
. Our study highlights the importance of accurate benchmarking of the fundamental quantities involved in DFT to select appropriate DFT approximations in order to advance the predictive modeling of charge-transfer-driven phenomena in correlated electron systems.
Authors
- Shenli Zhang (ORCID: https://orcid.org/0000-0001-9907-9967)
- Fernando A. Reboredo (ORCID: https://orcid.org/0000-0003-1900-3888)
- Kayahan Saritas (ORCID: https://orcid.org/0000-0002-2240-8520)
- Jaron T. Krogel (ORCID: https://orcid.org/0000-0002-1859-181X)
- Liwen F. Wan (ORCID: https://orcid.org/0000-0002-5391-0804)
- Abdul Ghaffar
Institutions
- Lawrence Livermore National Laboratory (US)
- Oak Ridge National Laboratory (US)
- Institute for the Future (US)
- San Jose State University (US)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-20
- DOI
- https://doi.org/10.1021/acs.jctc.5c02097
- Primary Topic
- Advancements in Battery Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- UT-Battelle
- Basic Energy Sciences
- Vehicle Technologies Office