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| Assessing Local Hybrid Density Functionals for the Prediction of Exchange Coupling Constants in Transition Metal Complexes
| Understanding the Quantum Oscillation Spectrum of Heavy-fermion Compound SmB6
| Accurate and numerically efficient r2SCAN meta-generalized gradient approximation
| Magnetic oxygen in transition metal oxides: A case study of Ba2CoO4
| An efficient density functional for accurate molecular chemisorption and physisorption on transition metal surfaces
| DFT error origins in open-shell d- and f-electron compounds revealed from SCAN’s performance: self-interaction error, strong correlation, or both?
| Accurate lattice dynamics of cuprates from first principles
|Luis Lopez Macias
| Reverse-Engineering the Exchange-Correlation hole for the SCAN and r2SCAN Functional
| Strong correlation effect in DFT-based topological characterization of Weyl-Kondo semimetals
| Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals