Nonlocal pseudopotentials and magnetic fields

TL;DR

This paper develops a method to incorporate non-uniform magnetic fields into pseudopotential electronic structure calculations, validated by magnetic susceptibility results matching high-quality quantum chemical data.

Contribution

It introduces a novel approach for coupling electrons to non-uniform magnetic fields within the pseudopotential framework, applicable to smooth magnetic fields.

Findings

Method accurately predicts molecular magnetic susceptibilities.

Results agree with all-electron quantum chemical calculations.

Comparison with existing formalism shows improved applicability.

Abstract

We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic structure calculations. Our derivation applies to magnetic fields that are smooth on the scale of the core region. The method is validated by application to the calculation of the magnetic susceptibility of molecules. Our results are compared with high quality all electron quantum chemical results, and another recently proposed formalism.