Atomic energy densities from the multiple radii functional (MRF)

Description

This dataset contains exchange-correlation energy densities in the gauge of the electrostatic potential for various atomic systems, all in atomic units. The first column represents the distance from the nucleus in bohr, while the remaining columns represent the energy densities. The headings for the columns are specified in the first row of the dataset. The dataset includes the exact energy densities "w_0 [exact]" and "w_1 [exact]" which are taken from reference [Phys.Chem.Chem.Phys., 2017, 19, 6169]. These densities are calculated at the zero and full coupling strengths, respectively. The densities used to calculate the MRF functional are also taken from the same reference, where the computational details can be found. "w_1 [mrf original]" represents the MRF energy densities calculated using the original fluctuation function developed in reference [J. Phys. Chem. Lett. 2017, 8, 2799−2805]. "w_1 [mrf new]" represents the MRF energy densities calculated using a newly developed fluctuation function, specifically designed to satisfy the high-density limit, non-negativity of the correlation part of the energy densities, and the uniform electron gas limit. Files are given in the XLSX format and different file names represent different atoms (ions). Wolfram Mathematica 13.1.0.0. has been used for data curation.   

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-7571199
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-7571199
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-7571199
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-7571199
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-7571199
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-7571199

Tags

  • dft
  • density-functional-theory
  • mrf
  • energy-densities
  • fully-nonlocal-functionals
  • multiple-radii-functional

Topics

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