Literature DB >> 23676021

Communication: dynamical embedding: correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region.

Yi Gao1, Daniel Neuhauser.   

Abstract

We show how to obtain the correct electronic response of a large system by embedding; a small region is propagated by TDDFT (time-dependent density functional theory) simultaneously with a classical electrodynamics evolution using the Near-Field method over a larger external region. The propagations are coupled through a combined time-dependent density yielding a common Coulomb potential. We show that the embedding correctly describes the plasmonic response of a Mg(0001) slab and its influence on the dynamical charge transfer between an adsorbed H2O molecule and the substrate, giving the same spectral shape as full TDDFT (similar plasmon peak and molecular-dependent differential spectra) with much less computational effort. The results demonstrate that atomistic embedding electrodynamics is promising for nanoplasmonics and nanopolaritonics.

Entities:  

Year:  2013        PMID: 23676021     DOI: 10.1063/1.4804544

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  Electronic Dynamics of a Molecular System Coupled to a Plasmonic Nanoparticle Combining the Polarizable Continuum Model and Many-Body Perturbation Theory.

Authors:  Margherita Marsili; Stefano Corni
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2022-05-13       Impact factor: 4.177

2.  Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle.

Authors:  Silvio Pipolo; Stefano Corni
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2016-11-21       Impact factor: 4.126

3.  Polaritonic Chemistry from First Principles via Embedding Radiation Reaction.

Authors:  Christian Schäfer
Journal:  J Phys Chem Lett       Date:  2022-07-22       Impact factor: 6.888

  3 in total

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