Research paperComputational DFTTheoreticalElectron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V ApproachYubo Zhang, Da Ke, Rohan Maniar, Timo Lebeda et al.2025·10.48550/arxiv.2510.16348·arXiv:2510.16348AbstractIn density functional theory, the SCAN and r2SCAN functionals significantly improve over PBE in predicting electronic, magnetic, and structural properties across various materials, including transition-metal compounds. However, there remain puzzling cases where SCAN/r2SCAN underperform, such as graphene, elemental Fe, Cr2, and VO2. This work identifies non-compact covalent bonding through s-s, p-p, or d-d hybridization as a common challenge and proposes an r2SCAN+V correction that localizes electrons near bond centers and improves agreement across these systems.Read more
DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.1 characterization1 property1 figureSimulated Supercell DftCStudied MaterialExpand
DFT model of elemental Fe used to evaluate magnetic moment predictions.2 propertiesSimulated Supercell DftFeStudied MaterialExpand
DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.No measurements recordedSimulatedCr₂Studied MaterialExpand
DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.1 propertySimulated Supercell DftVO₂Studied MaterialExpand
Research paperComputational DFTTheoreticalElectron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V ApproachYubo Zhang, Da Ke, Rohan Maniar, Timo Lebeda et al.2025·10.48550/arxiv.2510.16348·arXiv:2510.16348AbstractIn density functional theory, the SCAN and r2SCAN functionals significantly improve over PBE in predicting electronic, magnetic, and structural properties across various materials, including transition-metal compounds. However, there remain puzzling cases where SCAN/r2SCAN underperform, such as graphene, elemental Fe, Cr2, and VO2. This work identifies non-compact covalent bonding through s-s, p-p, or d-d hybridization as a common challenge and proposes an r2SCAN+V correction that localizes electrons near bond centers and improves agreement across these systems.Read more
DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.1 characterization1 property1 figureSimulated Supercell DftCStudied MaterialExpand
DFT model of elemental Fe used to evaluate magnetic moment predictions.2 propertiesSimulated Supercell DftFeStudied MaterialExpand
DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.No measurements recordedSimulatedCr₂Studied MaterialExpand
DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.1 propertySimulated Supercell DftVO₂Studied MaterialExpand
Research paperComputational DFTTheoreticalElectron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V ApproachYubo Zhang, Da Ke, Rohan Maniar, Timo Lebeda et al.2025·10.48550/arxiv.2510.16348·arXiv:2510.16348AbstractIn density functional theory, the SCAN and r2SCAN functionals significantly improve over PBE in predicting electronic, magnetic, and structural properties across various materials, including transition-metal compounds. However, there remain puzzling cases where SCAN/r2SCAN underperform, such as graphene, elemental Fe, Cr2, and VO2. This work identifies non-compact covalent bonding through s-s, p-p, or d-d hybridization as a common challenge and proposes an r2SCAN+V correction that localizes electrons near bond centers and improves agreement across these systems.Read more
DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.1 characterization1 property1 figureSimulated Supercell DftCStudied MaterialExpand
DFT model of elemental Fe used to evaluate magnetic moment predictions.2 propertiesSimulated Supercell DftFeStudied MaterialExpand
DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.No measurements recordedSimulatedCr₂Studied MaterialExpand
DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.1 propertySimulated Supercell DftVO₂Studied MaterialExpand
Research paperComputational DFTTheoreticalElectron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V ApproachYubo Zhang, Da Ke, Rohan Maniar, Timo Lebeda et al.2025·10.48550/arxiv.2510.16348·arXiv:2510.16348AbstractIn density functional theory, the SCAN and r2SCAN functionals significantly improve over PBE in predicting electronic, magnetic, and structural properties across various materials, including transition-metal compounds. However, there remain puzzling cases where SCAN/r2SCAN underperform, such as graphene, elemental Fe, Cr2, and VO2. This work identifies non-compact covalent bonding through s-s, p-p, or d-d hybridization as a common challenge and proposes an r2SCAN+V correction that localizes electrons near bond centers and improves agreement across these systems.Read more
DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.1 characterization1 property1 figureSimulated Supercell DftCStudied MaterialExpand
DFT model of elemental Fe used to evaluate magnetic moment predictions.2 propertiesSimulated Supercell DftFeStudied MaterialExpand
DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.No measurements recordedSimulatedCr₂Studied MaterialExpand
DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.1 propertySimulated Supercell DftVO₂Studied MaterialExpand
