Symmetry reduction in the augmented space recursion formalism for random binary alloys

TL;DR

This paper introduces a symmetry-based method to reduce computational complexity in augmented space recursion for random binary alloys, enabling more efficient electronic structure calculations.

Contribution

The authors develop a systematic symmetry reduction technique that minimizes the augmented space rank by leveraging Hamiltonian symmetries and irreducible subspaces.

Findings

Significantly reduces computational effort in augmented space recursion.

Maintains accuracy while decreasing the size of the problem.

Applicable to various real calculations involving random alloys.

Abstract

We present here an efficient method which systematically reduces the rank of the augmented space and thereby helps to implement augmented space recursion for any real calculation. Our method is based on the symmetry of the Hamiltonian in the augmented space and keeping recursion basis vectors in the irreducible subspace of the Hilbert space.