Electronic states and localization in nanoscopic chains and rings from first principles: EDABI method

TL;DR

This paper introduces the EDABI method, combining exact diagonalization and ab initio techniques, to study electronic states and localization in nanoscopic chains and rings, revealing how their properties depend on interatomic distance.

Contribution

The paper presents the EDABI method, a novel approach integrating many-particle Hamiltonian diagonalization with self-adjusted wave functions for nanoscopic systems.

Findings

Properties vary with interatomic distance R

Comparison with Bethe ansatz for Hubbard chain

Emphasis on renormalized orbitals and Hubbard splitting

Abstract

We summarize briefly the main results obtained within the proposed EDABI method combining Exact Diagonalization of (parametrized) many-particle Hamiltonian with Ab Initio self-adjustment of the single-particle wave function in the correlated state of interacting electrons. The properties of nanoscopic chains and rings are discussed as a function of their interatomic distance R and compared with those obtained by Bethe ansatz for infinite Hubbard chain. The concepts of renormalized orbitals, distribution function in momentum space, and of Hubbard splitting as applied to nanoscopic systems are emphasized.