12k citations · 38.8k across the 86 of their papers we have counts for
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Symmetry breaking transforms strong to normal correlation and false metals to true insulators
Alex Zunger, Jia-Xin Xiong, John P. Perdew
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides t…
Exchange field induced symmetry breaking in quantum hexaborides
D. Rivera, Fernando P. Sabino, H. Raebiger +3
Symmetry breaking (SB) has proven to be a powerful approach for describing quantum materials: strong correlation, mass renormalization, and complex phase transitions are among the…
Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Da Ke, Rohan Maniar +4
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation function…
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
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-correlati…