CMSP Seminar IN PERSON (Atomistic Simulation Seminar Series) 13 May at 11:00, Prof. Franco Bonafé

[CMSP Seminars Secretariat]

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Atomistic Simulation Webinar Series
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** * * Friday, 13 May 2022 at 11:00**CET* * **

*Luigi Stasi Seminar Room*

Zoom link to advance registration:

https://zoom.us/meeting/register/tJYrdOiuqjsrH9RiaIZpscGiqinhCIxVKYZ9



Speaker:*Prof. Franco Bonafé *(Max Planck Institute for the Structure 
and Dynamics of Matter, Germany)

Title:***Ab-initio light-driven dynamics in plasmonic cavities
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Abstract:
Plasmonic near-field dynamics and its interaction with molecules have 
been an exciting area of research for years. Numerical simulations can 
give access to the electrodynamics at the atomic scale; however, given 
the dimensions of typical nanoplasmonic junctions (e.g. in scanning 
tunneling microscopes, STM), only classical electromagnetic models are 
normally used, ignoring the quantum effects on electronic and nuclear 
properties of adsorbed molecules (e.g. adsorption geometry) as well as 
of the metallic contacts. Hence, a full quantum dynamical description is 
sometimes inescapable.
In this seminar I will present insights on ab-initio, light-driven, 
real-time dynamics at the atomistic level in STM cavities, which 
highlight the role of the electron dynamics (e.g. tunneling) and 
structural relaxation to properly reproduce experimental features of the 
local fields. Among other results, the quantitative sampling of 
atomic-scale waveforms by means of a single-molecule switch, as well as 
the tip-enhanced Raman scattering of single-atom vibrations in a 
picocavity, will be discussed. The simulations were done within the 
time-dependent density functional theory using the Octopus code. 
Finally, I will also present some outlooks on improving the microscopic 
description of atomic-scale light-matter interactions in nanoplasmonic 
cavities by a full ab-initio treatment of electrons, nuclei and photons 
via a density-functional reformulation of non-relativistic quantum 
electrodynamics, which leads to coupled 
Ehrenfest-Maxwell-Pauli-Kohn-Sham equations, also implemented in the 
Octopus code.

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CMSP Seminars support:OnlineCMSP at ictp.it  

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

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