2001/06/15 by Evgeny Z. Liverts, Liverts, Evgeny Z.
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Physics of Superconductivity and Magnetism #Scientific Research and Discoveries #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.physics/0106047
3 Figures, 4 Tables, HTML (Web) format, additional class of interest is Superconductivity
arxiv created 2001/06/15 · openalex publication_date 2001/06/15 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied orbitals, allowing, in turn, to release the unoccupied electronic states located lower than the ground state Fermi level of a specific system. Such states can be treated as 'spectral holes'. Application of this technique, in particular, when calculating the electronic structure of the HTSC-compound YBa2Cu3O7-x (00). One could easily connect the obtained results to the high-temperature superconductivity of Little's linear chains, as well as Ginzburg's two-dimensional layers and even to BCS-model.