“…Physically, the minimal microscopic model to capture the essential physics of infinite-layer nickelates is a demanding task. Previous numerous electronic structure calculations based on DFT 7,[9][10][11][21][22][23][24][25][26][27][28][29] and/or DFT+DMFT [12][13][14][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45] methodologies have provided fruitful understanding of the electronic structure of infinite-layer nickelates including R n+1 Ni n O 2n+2 with R = La, Nd, Pr for varying n 3,31,32 , whose calculated properties have been partly confirmed by recent experiments for n = 5 6 . One distinct feature associated with infinite-layer nickelates lies in the presence of the Nd-derived bands, whose self-doping effect on the magnetic and superconducting properties is highly debated, which is manifested by the opposite arguments supporting the single Ni-d x 2 −y 2 band description 23,29,33,46 versus the multi-orbital scenarios 8 , e.g.…”