Solving the Quantum Chemistry Equations and High-Temperature-Superconductivity Problem

Details Solving the Quantum Chemistry Equations and High-Temperature-Superconductivity Problem Solving the Quantum Chemistry Equations and High-Temperature-Superconductivity Problem

2001-06-15

arxiv.org/abs/physics/0106047v1

Physics

Chemical Physics

3 Figures, 4 Tables, HTML (Web) format, additional class of interest is Superconductivity

Scientific paper

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 $YBa_2Cu_3O_{7-x}$ (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.

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