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2024-03-27 07:32:33

Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
Lin Hou, Tom J. P. Irons, Yanyong Wang, James W. Furness, Andrew M. Wibowo-Teale, Jianwei Sun
https://arxiv.org/abs/2403.17424

Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole; accurate reference XC holes for real electronic systems are crucial for evaluating the accuracy of these models however the availability of reliable reference data is limited to a few systems. In this study, we employ the Lieb optimization with a coupled cluster si…

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