5 Examples of applications 16 5.1 Wide versus narrow energy window: SrVO3 . . . . . . . . . . . . . . . . . . . 17 5.2 Unfolding band structures: LaOFeAs . . . . . . . . . . . . . . . . . . . . . . . 18 5.3 Entangled bands . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20 5.4 Spin-orbit coupling: Sr2IrO4 . . . . . . . . . . . . . . . . . . . . . . . . . . . 21 5.5 Wannier f...

Received 28 July 2022DOI:https://doi.org/10.1103/PhysRevX.12.039901Published by the American Physical Society under terms of Creative Commons Attribution 4.0 International license. Further distribution this work must maintain attribution to author(s) and published article’s title, journal citation, DOI.Published SocietyPhysics Subject Headings (PhySH)Research AreasElectronic structureFirst-prin...

We provide a fairly complete discussion of the electronic properties of nanochains by modelling the simplest quantum nanowires within a recently proposed approach which combines the Exact Diagonalization in the Fock space with Ab Initio calculations (EDABI method). In particular, the microscopic parameters of the second–quantized Hamiltonian are determined, and the evolution of the system prope...