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cond-mat.mtrl-sci2026
Chirality Transfer to the Magnetic Sublattice in the Hybrid Perovskite (R)-/(S)-3-Fluoropyrrolidinium Copper(II) Chloride
Zheng Zhang, Mingyu Xu, Jose L. Gonzalez Jimenez +4
Incorporating chiral organic cations into organic-inorganic hybrid materials has been shown to enable the inorganic sublattice to display chiroptical properties. We report a new tw…
cond-mat.mtrl-sci2026★ 3 cited
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…
cond-mat.mtrl-sci2026★ 2 cited
How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
Akilan Ramasamy, Lin Hou, Jorge Vega Bazantes +4
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in mod…