A robust solver for wavefunction-based Density Functional Theory calculations

TL;DR

The paper introduces a new iterative solver for Density Functional Theory that enhances convergence efficiency, especially for challenging metallic systems, demonstrated through various applications.

Contribution

It presents a novel iterative solver specifically designed to improve convergence in wavefunction-based DFT calculations for difficult systems.

Findings

Improved convergence in metallic systems.

Effective for complex physical systems.

Demonstrated success across multiple applications.

Abstract

A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. The effectiveness of the proposed algorithm is demonstrated on various applications.