Linear scaling Krylov subspace method for large scale {\it ab initio} electronic structure calculations of metals

TL;DR

This paper introduces a linear scaling Krylov subspace method enabling efficient large-scale ab initio electronic structure calculations for metals, overcoming traditional computational limitations.

Contribution

The method effectively handles both short-range and long-range electronic contributions using a Krylov subspace, improving convergence for metals and insulators.

Findings

Successfully applied to a palladium cluster with iron impurity

Achieved rapid convergence for metallic systems

Demonstrated scalability to large systems

Abstract

An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range contributions to the electronic structure are taken into account by solving an embedded cluster defined in a Krylov subspace, which provides rapid convergence for not only insulators but also metals. As an illustration of the method, we present a large scale calculation based on density functional theory for a palladium cluster with a single iron impurity.