MR-GW generalizes the GW approximation via a diagrammatic framework with an interacting multi-reference reference and multi-reference RPA to capture both strong and weak correlations, improving ionization potentials and many-body satellites.
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r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
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Multi-reference GW approximation for strongly correlated molecules
MR-GW generalizes the GW approximation via a diagrammatic framework with an interacting multi-reference reference and multi-reference RPA to capture both strong and weak correlations, improving ionization potentials and many-body satellites.
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Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.