Graph-based linear scaling electronic structure theory

TL;DR

This paper introduces a graph-theoretic approach to quantum electronic structure calculations, enabling efficient, accurate, and scalable analysis of large complex systems including biomolecules.

Contribution

It presents a novel integration of graph theory with quantum methods, improving scalability and parallelism in electronic structure computations.

Findings

Applicable to a wide range of materials and methods

Reduces computational cost for large systems

Enhances parallelism and accuracy in simulations

Abstract

We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.