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Related Experiment Video

Updated: Jun 23, 2026

Fabrication Procedures and Birefringence Measurements for Designing Magnetically Responsive Lanthanide Ion Chelating Phospholipid Assemblies

Fabrication Procedures and Birefringence Measurements for Designing Magnetically Responsive Lanthanide Ion Chelating Phospholipid Assemblies

Published on: January 3, 2018

Electronic orbital response to static magnetic fields. II. A general theoretical method.

Michael Springborg¹, Bernard Kirtman²

¹Laboratory of Theoretical Chemistry, Department of Chemistry, Namur Institute of Structured Matter (NISM), University of Namur, Rue de Bruxelles 61, 5000 Namur, Belgium.

The Journal of Chemical Physics

|June 22, 2026

Summary

A novel operator gauge method simplifies calculations for magnetic fields in arbitrary systems, overcoming limitations of the Coulomb gauge and gauge-invariant atomic orbitals (GIAOs). This approach offers a more robust framework for theoretical and computational studies of magnetic responses.

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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

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Last Updated: Jun 23, 2026

Fabrication Procedures and Birefringence Measurements for Designing Magnetically Responsive Lanthanide Ion Chelating Phospholipid Assemblies

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Published on: January 3, 2018

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational Chemistry
Theoretical Physics
Quantum Mechanics

Background:

Treating systems in external electromagnetic fields requires robust theoretical and computational methods.
The Coulomb gauge and gauge-invariant atomic orbitals (GIAOs) present computational challenges, including complex matrix elements and oscillatory behavior.

Purpose of the Study:

To develop a new computational method for treating systems in magnetic fields of arbitrary strength.
To overcome the limitations associated with the Coulomb gauge and GIAOs in electronic structure calculations.

Main Methods:

Introduction of an operator gauge, departing from the conventional Coulomb gauge.
Application to arbitrary systems and magnetic field strengths.
Comparison with the Modern Theory of Magnetization and GIAO calculations.

Main Results:

The operator gauge method avoids the computational obstacles of the Coulomb gauge and GIAOs.
The approach is applicable to non-periodic systems and avoids complications of the ∇⃗k operator.
Test calculations on H2+ show consistent results supporting the new method, though differing from GIAO results.

Conclusions:

The proposed operator gauge method offers a more general and computationally tractable approach for studying magnetic responses.
It provides insights into surface/shape contributions to magnetic responses in large systems.
Further analysis is needed to fully reconcile differences with GIAO calculations.