All-Electron APW+${lo}$ calculation of magnetic molecules with the SIRIUS domain-specific package

TL;DR

This paper presents a new implementation of APW+lo density functional theory calculations within the SIRIUS package, demonstrating improved performance and scalability for magnetic molecules and metal-organic frameworks without sacrificing accuracy.

Contribution

The paper introduces a domain-specific implementation of APW+lo DFT calculations in SIRIUS, enabling efficient and scalable simulations of large magnetic molecular systems.

Findings

SIRIUS handles systems with hundreds of atoms efficiently.

Performance benchmarks show significant gains over other packages.

Accuracy for magnetic systems is maintained at large system sizes.

Abstract

We report APW+${lo}$ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DFT package. Compared to other packages the additional APW and FLAPW task and data parallelism and the additional eigensystem solver provided by the SIRIUS package can be exploited for performance gains in in the ground state Kohn-Sham calculation. This is in contrast with the use of SIRIUS as a library backend to some other APW+${lo}$ or FLAPW (full-potential linearized AWP) code. We benchmark the code and demonstrate performance on several magnetic molecule and metal organic framework systems. We show that the SIRIUS package in itself is capable of handling systems as large as a few hundreds of atoms in the unit cell without losing the accuracy needed for magnetic systems.