Semi-analytical solutions for eigenvalue problems of chains and periodic graphs

TL;DR

This paper develops semi-analytical methods for solving eigenvalue problems in chains and periodic graphs, improving computational efficiency and accuracy in spectral evaluations of large systems.

Contribution

It introduces a new approach to approximate roots of three-term recurrence polynomials and applies it to eigenvalue problems, reducing computational complexity and enhancing accuracy.

Findings

Reduced spectral computation from O(n^2) to O(n)

Provided semi-analytical solutions for eigenvalues of periodic chains

Enabled efficient spectral analysis of complex periodic graphs

Abstract

We first show the existence and nature of convergence to a limiting set of roots for polynomials in a three-term recurrence of the form $p_{n+1}(z) = Q_k(z)p_{n}(z)+ \gamma p_{n-1}(z)$ as $n$ $\rightarrow$ $\infty$, where the coefficient $Q_k(z)$ is a $k^{th}$ degree polynomial, and $z,\gamma \in \mathbb{C}$. We extend these results to relations for numerically approximating roots of such polynomials for any given $n$. General solutions for the evaluation are motivated by large computational efforts and errors in the iterative numerical methods. Later, we apply this solution to the eigenvalue problems represented by tridiagonal matrices with a periodicity $k$ in its entries, providing a more accurate numerical method for evaluation of spectra of chains and a reduction in computational effort from $\mathcal{O}(n^2)$ to $\mathcal{O}(n)$. We also show that these results along with the spectral rules of Kronecker products allow an efficient and accurate evaluation of spectra of many spatial lattices and other periodic graphs.