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O: Fachverband Oberflächenphysik

O 78: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V

O 78.6: Vortrag

Mittwoch, 22. März 2017, 16:15–16:30, GER 38

Gauge-invariant Magnetic Properties from Time-Dependent Current-Density-Functional Theory — •Nathaniel Raimbault¹, Paul de Boeij³, Pina Romaniello², and Arjan Berger¹ — ¹Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Toulouse III - Paul Sabatier — ²Laboratoire de Physique Théorique, CNRS, IRSAMC, Université Toulouse III - Paul Sabatier — ³University of Twente, Faculty of Science and Technology, Physics of Interfaces and Nanomaterials

Standard formulations of magnetic response properties are often plagued by gauge dependencies, which can lead to unphysical results, and to a slow convergence with basis-set size. In this talk we present a novel method for obtaining magnetic properties from the current density [1]. This alternative scheme is fully gauge-invariant, numerically efficient, and can be applied to any method from which the current density can be obtained. To illustrate our method, we applied it to time-dependent current-density-functional theory (TDCDFT). While different types of magnetic properties can be calculated in this way, we here emphasize the calculation of circular dichroism spectra, which are notably important in order to characterize secondary structures in biomolecules. The circular dichroism spectra we thus obtain for methyloxirane, dimethyloxirane and α-pinene are in good agreement with experiment [2]. [1] N. Raimbault, P.L. de Boeij, P. Romaniello, and J.A. Berger, PRL 114, 066404 (2015); [2] N. Raimbault, P.L. de Boeij, P. Romaniello, and J.A. Berger, JCTC 12, 3278 (2016)