Gauge-invariant magnetic properties from the current

Nathaniel Raimbault 1
1 GMO - Groupe Méthodes et outils de la chimie quantique (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
Abstract : Various phenomena of matter can only be understood by probing its electronic structure. The latter can be interpreted in terms of electromagnetic properties, each property revealing a different piece of information. Having a reliable method to calculate such properties is thus of great importance. This thesis is to be regarded in this context. Our main goal was to develop a general method that gives access to a wide variety of electromagnetic properties. In the first part of this thesis, we describe the theoretical background with which we work, and in particular time-dependent current-density-functional theory (TDCDFT), which is a density-functional approach that can describe the response due to a magnetic field. The second part is dedicated to the method we developed in order to calculate various magnetic properties in a gauge-invariant manner. In particular, we show that by using a simple sum rule, we can put the diamagnetic and paramagnetic currents on equal footing. We thus avoid the usual problems that arise when calculating magnetic properties, such as the dependence on the gauge origin of the vector potential. We illustrate our method by applying it to the calculation of magnetizabilities and circular dichroism, which has important applications, notably in biology. In the last part, which is more explorative, we aim at extending our formalism to periodic systems. We discuss several strategies to calculate magnetization in systems described with periodic boundary conditions.
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https://tel.archives-ouvertes.fr/tel-01235055
Contributor : Nathaniel Raimbault <>
Submitted on : Friday, November 27, 2015 - 4:35:24 PM
Last modification on : Thursday, October 31, 2019 - 10:14:03 AM
Long-term archiving on : Saturday, April 29, 2017 - 3:30:18 AM

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  • HAL Id : tel-01235055, version 1

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Nathaniel Raimbault. Gauge-invariant magnetic properties from the current. Physics [physics]. Université UT3 - Université de Toulouse 3 Paul Sabatier, 2015. English. ⟨tel-01235055v1⟩

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