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Spectroscopy of (Molecular) Plasmonics Systems with TDDFT Methods

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: closed (31 July 2023) | Viewed by 877

Special Issue Editors

1. Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, University of Salento, 73100 Lecce, Italy
2. Center for Biomolecular Nanotechnologies, Italian Institute of Technology (IIT), Via Barsanti 14, 73010 Arnesano (Lecce), Italy
Interests: density functional theory; kinetic energy functionals; computational plasmonics; nanocrystals; hybrid interfaces
Materials Science & Engineering Program, University of California, Riverside, CA 92521, USA
Interests: time-dependent density functional theory; electronic-excited states nanomaterials; new hardware development; quantum control
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Time-dependent density functional theory (TDDFT) is an accurate and efficient approach for the ab initio computation of the optical properties of finite systems, including plasmonic systems such as metallic clusters. Many different TDDFT-based methods and tools have been developed and implemented in the last two decades, ranging from tight-binding approximations to massively parallelized real-time codes.

In this Special Issue we will focus on the application of TDDFT spectroscopy to plasmonics and molecular plasmonics systems (i.e., metallic nanosystems coupled to organic molecules), which are relevant for biology, nanoimaging, optoelectronics and photovoltaics.

This Special Issue highlights contributions on TDDFT applications to linear and non-linear optical response, electron/energy transfer, strong-coupling regime, plasmon-exciton couplings, exchange-correlation effects, novel plasmonic materials, role of the environment and related topics, as well as those describing TDDFT method development, including orbital-free and tight-binding approaches and tools for the investigation of plasmonics properties.

Dr. Fabio Della Sala
Prof. Dr. Bryan M. Wong
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • time-dependent density functional theory
  • molecular plasmonics
  • computational spectroscopy
  • orbital-free density functional theory
  • strong-coupling regime
  • metallic clusters
  • tight-binding methods
  • ab initio plasmonics

Published Papers (1 paper)

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Research

15 pages, 5689 KiB  
Article
Time Evolution of Plasmonic Features in Pentagonal Ag Clusters
Molecules 2023, 28(15), 5671; https://doi.org/10.3390/molecules28155671 - 26 Jul 2023
Viewed by 613
Abstract
In the present work, we apply recently developed real-time descriptors to study the time evolution of plasmonic features of pentagonal Ag clusters. The method is based on the propagation of the time-dependent Schrödinger equation within a singly excited TDDFT ansatz. We use transition [...] Read more.
In the present work, we apply recently developed real-time descriptors to study the time evolution of plasmonic features of pentagonal Ag clusters. The method is based on the propagation of the time-dependent Schrödinger equation within a singly excited TDDFT ansatz. We use transition contribution maps (TCMs) and induced density to characterize the optical longitudinal and transverse response of such clusters, when interacting with pulses resonant with the low-energy (around 2–3 eV, A1) size-dependent or the high-energy (around 4 eV, E1) size-independent peak. TCMs plots on the analyzed clusters, Ag25+ and Ag43+ show off-diagonal peaks consistent with a plasmonic response when a longitudinal pulse resonant at A1 frequency is applied, and dominant diagonal spots, typical of a molecular transition, when a transverse E1 pulse is employed. Induced densities confirm this behavior, with a dipole-like charge distribution in the first case. The optical features show a time delay with respect to the evolution of the external pulse, consistent with those found in the literature for real-time TDDFT calculations on metal clusters. Full article
(This article belongs to the Special Issue Spectroscopy of (Molecular) Plasmonics Systems with TDDFT Methods)
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