General First-Principles Approach to Crystals in Finite Magnetic Fields

TL;DR

This paper presents a versatile first-principles method for electronic structure calculations of crystals in finite magnetic fields, enabling accurate analysis of magnetic properties and phenomena with comparable computational efficiency to zero-field approaches.

Contribution

The authors develop a general first-principles approach for crystals in finite magnetic fields, accommodating arbitrary rational flux and nonlocal pseudopotentials, with proven properties and broad applications.

Findings

Effective computation of magnetizabilities and magnetic currents.

Validation of strong translational symmetry in magnetic fields.

Demonstration of magnetic energy band shifts.

Abstract

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of conventional plane-wave pseudopotential approaches in zero-field conditions. The versatility of this method is demonstrated through comprehensive applications to both molecular and crystalline systems, including calculations of magnetizabilities, magnetically induced currents, and magnetic energy bands. Furthermore, we provide rigorous proofs of two properties for crystals in uniform magnetic fields: the "strong translational symmetry" and "magnetic bands shift" phenomena.