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physics.chem-ph2026
Balanced and broadly-normed meta-generalized gradient approximation
Yanyong Wang, Chandra Shahi, John P. Perdew +1
Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient…
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…