Papers › Reducing Self-Interaction Error in Transition-Metal Oxides with Different...
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang, Abhirup Patra, Jianwei Sun, Adrienn Ruzsinszky, John P. Perdew, Pieremanuele Canepa
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Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r²SCAN, meta-generalized gradient approximation to the XC functional fulfills 17 exact constraints of the XC energy, and has significantly boosted prediction accuracy for molecules and materials. However, r²SCAN remains inadequate at predicting properties of open \textit{d} and \textit{f} transition-metal strongly correlated compounds, such as band gaps, magnetic moments, and oxidation energies. Prediction inaccuracies of r²SCAN energies arise from functional and density-driven errors, mainly resulting from the DFT self-interaction error. We propose the r²SCANY@r²SCANX method to mitigate the self-interaction error of XC functionals for the accurate simulations of electronic, magnetic, and thermochemical properties of transition metal oxides. r²SCANY@r²SCANX uses different fractions of exact Hartree-Fock exchange: X for the electronic density and Y for the density functional approximation of the total energy, thereby simultaneously addressing functional-driven and density-driven inaccuracies. Building just on 1 (or maximum 2) parameters that apply unchanged to \emph{s-p}-bonded systems, we demonstrate that, r²SCANY@r²SCANX improves upon the r²SCAN predictions for 20 highly correlated oxides and even outperforms the highly parameterized DFT(r²SCAN)+\emph{U} method -- the state-of-the-art approach to predict strongly correlated materials. Prediction uncertainties for oxidation energies and magnetic moments of transition metal oxides are significantly reduced by r²SCAN10@r²SCAN50 and band gaps with r²SCAN10@r²SCAN. r²SCAN10@r²SCAN50 diminishes the density-driven error of the energy in r²SCAN and r²SCAN10.
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