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physics.chem-ph2024★ 2 cited
Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
Lin Hou, Tom J. P. Irons, Yanyong Wang +3
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such app…
physics.chem-ph2023
Capturing the electron-electron cusp with the coupling-constant averaged exchange-correlation hole: A case study for Hooke's atoms
Lin Hou, Tom J. P. Irons, Yanyong Wang +3
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant () averaged XC hole $\bar{n}_\text{xc}(\mathbf{…