From electronic structure to magnetism and skyrmions (Topical review)

TL;DR

This review discusses multiscale modeling of magnetic materials, integrating electronic structure calculations with larger-scale simulations to predict properties and discover new materials for technological applications.

Contribution

It provides a comprehensive, step-by-step explanation of multiscale modeling approaches for magnetic systems, including new examples and results from recent research.

Findings

Successful multiscale modeling of magnetic materials

Parameter determination from experiments and theory

Examples of predictive modeling for material discovery

Abstract

Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to predict new materials, paving the way for more rapid material development for applications in energy storage and conversion, information technologies, sensors, actuators etc. Modelling magnets on different length scales (between a few \r{A}ngstr\"om and several micrometers) requires, however, approaches with very different mathematical formulations. Parameters defining the material in each formulation can be determined either by fitting experimental data or from theoretical calculations and there exists a well-established approach for obtaining model parameters for each length scale using the information from the smaller length scale. In this review, this approach will be explained step-by-step in textbook style with examples of successful multiscale modelling of different classes of magnetic materials from the research literature as well as based on results newly obtained for this review.