Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session M60: First-Principles Simulations of Excited-State Phenomena: Out-of-Equilibrium Dynamics
8:00 AM–11:00 AM,
Wednesday, March 8, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Emmanouil Kioupakis, University of Michigan
Abstract: M60.00003 : Full minimal coupling in the self-consistent Maxwell-TDDFT first principles framework*
8:48 AM–9:00 AM
Presenter:
Franco P Bonafe
(Max Planck Institute for the Structure & Dynamics of Matter)
Authors:
Franco P Bonafe
(Max Planck Institute for the Structure & Dynamics of Matter)
Heiko Appel
(Max Planck Institute for the Structure & Dynamics of Matter)
Angel Rubio
(Max Planck Institute for the Structure &)
In this work, we propose an efficient fully ab initio approach to couple electrons, nuclei and photons based on a density-functional reformulation of the non-relativistic Pauli-Fierz Hamiltonian of quantum electrodynamics, taking the mean field approximation for the nuclei and photons, and accounting for the full spatial and time dependence of the electromagnetic fields in the so-called full minimal coupling Hamiltonian. This implies solving numerically the coupled Ehrenfest–Maxwell–Pauli–Kohn–Sham equations derived in Ref. [1]. This method has been recently implemented in the Octopus package [2], where the time dependent Kohn-Sham equations are solved self-consistently alongside Maxwell’s equations re-written in the Riemann-Silberstein formulation. By doing so, their equation of motion becomes a Schrödinger-type of equation with inhomogenous terms, given by the total current density from the matter system. By simulation of light-driven molecular systems, we illustrate the emergent features of such a full minimal coupling and assess the accuracy of approximate light-matter coupling terms arising from different orders of the multipole expansion, namely electric-dipole and electric-quadrupole/magnetic-dipole terms.
[1] R. Jestädt, M. Ruggenthaler, M.J.T. Oliveira, A. Rubio, and H. Appel. Adv. Phys. 68:4, 225 (2019)
[2] N. Tancogne-Dejean, M. J. T. Oliveira, et al. J. Chem. Phys. 152, 124119 (2020)
*We acknowledge support from the European Union's Horizon 2020 programme under the Marie Sklodowska-Curie Grant Agreement no. 895747 (NanoLightQD).
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700