Ab Initio Calculation of Coupling-Constant Averaged Exchange–Correlation Holes for Spherically Symmetric Atoms
(2024)
Journal Article
Hou, L., Irons, T. J. P., Wang, Y., Furness, J. W., Wibowo-Teale, A. M., & Sun, J. (2024). Ab Initio Calculation of Coupling-Constant Averaged Exchange–Correlation Holes for Spherically Symmetric Atoms. Journal of Physical Chemistry A, 128(39), 8521-8532. https://doi.org/10.1021/acs.jpca.4c02717
Accurate approximation of the exchange–correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modeling electronic systems. Many such approximations are developed from models of the XC hole; accurate referenc... Read More about Ab Initio Calculation of Coupling-Constant Averaged Exchange–Correlation Holes for Spherically Symmetric Atoms.