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DFT error origins in open-shell d- and f-electron compounds revealed from SCAN's performance: self- interaction error or strong correlation?
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SCAN Functional and DFT Errors for Open-Shell d- and f-Electron Systems
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- 1 DFT error origins in open-shell d- and f-electron compounds revealed from SCAN's performance: self- interaction error or strong correlation?
- 2 Strongly-constrained and appropriately-normed SCA density functional approximation
- 3 More challenging case: metal insulator transition in Cuprates with doping
- 4 Landscape of competing stripe and magnetic phases in near-optimally doped
- 5 Band gaps from GKS DFT for solids
- 6 Strong correlation and spin symmetry break
- 7 Consequences of SIE reduction and symmetry breaki in open-shell d- and f-electron systems
