Gauge invariant calculation of magnetic properties from time-dependent current DFT

ORAL

Abstract

We present a method to calculate magnetic properties from the current density that does not depend on the gauge choice for the vector potential when a finite basis set is used [1]. To obtain this we put paramagnetic and diamagnetic contributions to the current on equal footing by making use of a sum rule [1]. Our method is general. Here we use it to calculate static and dynamical magnetizabilities of molecules within Time-Dependent Current-Density-Functional Theory. \\[4pt] [1] N. Raimbault, P.L. de Boeij, P. Romaniello, and J.A. Berger, submitted

*This study has been partially supported through the grant NEXT ANR-10-LABX-0037 in the framework of the Programme des Investissements d'Avenir.

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Authors

  • Nathaniel Raimbault

    • Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier, CNRS \& European Theoretical Spectroscopy Facility

  • Paul L. de Boeij

    • Scientific Computing \& Modeling NV, Vrije Universiteit, Theoretical Chemistry

  • Pina Romaniello

    • Laboratoire de Physique Th\'{e}orique, CNRS, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier \& European Theoretical Spectroscopy Facility
    • LPT, CNRS, IRSAMC, University Toulouse III - Paul Sabatier, France and European Theoretical Spectroscopy Facility

  • Jan A. Berger

    • Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\'{e} Toulouse III - Paul Sabatier, CNRS \& European Theoretical Spectroscopy Facility
    • LCPQ - IRSAMC, Universit\'e de Toulouse III - Paul Sabatier, CNRS, Toulouse, France and European Theoretical Spectroscopy Facility
    • LCPQ, IRSAMC, University Toulouse III - Paul Sabatier, CNRS, France and European Theoretical Spectroscopy Facility