DFT + μ: Density functional theory for muon site determination

Abstract

The technique of muon spin rotation (μSR) has emerged in the last few decades as one of the most powerful methods of obtaining local magnetic information. To make the technique fully quantitative, it is necessary to have an accurate estimate of where inside the crystal structure the muon implants. This can be provided by density functional theory calculations using an approach that is termed as DFT + μ, density functional theory with the implanted muon included. This article reviews this approach, describes some recent successes in particular μSR experiments, and suggests some avenues for future exploration.

A Vision for the Future of Neutron Scattering and Muon Spectroscopy in the 2050s

“…Significant progress has also been made recently in understanding the muon stopping sites using DFT calculations. 67 This has furthered the understanding of how muons perturb their environment in some materials and enabled the explicit calculation of relaxation functions in simpler materials. This is likely to be extended to more complex materials in the near future.…”

“…However, data are now being collected as events and instruments in the near future will generate >10 GB day –1 , still well within present computing capabilities. Significant progress has also been made recently in understanding the muon stopping sites using DFT calculations . This has furthered the understanding of how muons perturb their environment in some materials and enabled the explicit calculation of relaxation functions in simpler materials.…”

Density Functional Waltz: Molecular Theory of Spin Dynamics

“…The proposed review will delve into the theoretical framework of Density Functional Theory (DFT) as a strong computational tool for analyzing and forecasting the behavior of molecular systems in the context of spin-based quantum technologies. The first section of the review will begin with an overview of the principles and significance of electron spin as a quantum resource, emphasizing its uses in quantum computing, thermal conduction, vapor adsorption, segregation, storage, thermal catalysis, photocatalysis, biosensors, wireless communication, spintronic circuits, and high-precision perception [2]. Subsequently, this synopsis will portray how Kohn-Sham density functional theory and combined quantum mechanical and molecular mechanical methods can serve as effective platforms for mediating spin interactions, allowing the fabrication of advanced gates and logic operations [3].…”