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Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
Rohan Maniar, John P. Perdew
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gra…
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…
ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
Ethan Pollack, Rohan Maniar, John P. Perdew
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into…
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…