SCAN Functional and DFT Errors for Open-Shell d- and f-Electron Systems

Explore the challenges and advancements in density functional theory (DFT) for correlated materials with open-shell d- and f-electrons in this 42-minute lecture by Prof. Jianwei Sun. Delve into the two major error sources in DFT calculations: strong correlation (SC) and self-interaction error (SIE). Discover how the SCAN density functional significantly improves results for correlated materials without explicitly involving Hubbard U. Examine case studies on transition metal monoxides, cuprate superconductors, and SmB6. Understand the reasons behind SCAN's improvements, including SIE reduction and the role of spin symmetry breaking. Investigate the metal-insulator transition in doped cuprates, competing stripe and magnetic phases, and band gap calculations using generalized Kohn-Sham DFT. Gain insights into the consequences of SIE reduction and symmetry breaking in open-shell d- and f-electron systems, advancing your understanding of computational approaches for complex materials.

Syllabus

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