Quantum coherent plasmon in silver nanowires: A real-time TDDFT study

Ding, Fazhu; Guidez, Emilie B.; Aikens, Christine M.; Li, Xiaosong

doi:10.1063/1.4884388

Cited by 62 publications

(107 citation statements)

References 53 publications

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“…Another broad band appears at 1.7 eV that corresponds to the plasmon-like longitudinal excitation of the metal cluster as was also reported before. 8,20,33,34 In accordance with the charge distribution proposed for this type of systems, the features of this visible band remains practically unchanged when the system is charged. Also, a small red shift of this band is observed when increasing the neutral core-Ag length, as was also reported before experimentally by Gwinn and coworkers.…”

Section: Computational Sectionsupporting

confidence: 85%

Optical properties and charge distribution in rod-shape DNA–silver cluster emitters

Taccone

Berdakin

Pino

et al. 2018

Phys. Chem. Chem. Phys.

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While the atomic structure of DNA_Agn clusters remains unknown many efforts have been made to understand the photophysical properties of this type of systems. It is known that partial oxidation of the silver cluster is necessary for generation of fluorescent emitters. In this sense, the rod-shape model proposed by Gwinn and coworkers (D. Schultz, K. Gardner, S. S. R. Oemrawsingh, N. Markeševic, K. Olsson, M. Debord, D. Bouwmeester, and E. Gwinn, Adv. Mater., 2013, 25, 2797-2803), based on the idea that a neutral rod is generated with Ag+ acting as a "glue" in between the neutral rod and the DNA bases, is a good approximation in order to explain experimental results. With the aim to shed light towards the understanding of these systems, we explore the electronic dynamics and charge distribution in zigzag rod-shape DNA_Agn clusters, using the Ag0/Ag+ stoichiometry found experimentally.

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Section: Computational Sectionsupporting

confidence: 85%

Optical properties and charge distribution in rod-shape DNA–silver cluster emitters

Taccone

Berdakin

Pino

et al. 2018

Phys. Chem. Chem. Phys.

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“…This approach was first demonstrated by Yabana and Bertsch for C 60 and large sodium and lithium clusters using pseudopotentials to model the core electrons and later applied to silver nanoparticles, conjugated hydrocarbons, and diamond . Since then, RT‐TDDFT continues to be used to compute absorption spectra of atomic clusters, large and small chromophores, and, recently, plasmonic excitations in silver nanowires . Environmental effects can be included in the RT‐TDDFT simulation of absorption spectra by propagating the electron density in a field of classical point charges representative of a solvent and/or protein environment known as quantum mechanics/ molecular mechanics (QM/MM), as was demonstrated by Marques et al for the green fluorescent protein chromophore .…”

Section: Overview Of Applicationsmentioning

confidence: 99%

Electron dynamics with real‐time time‐dependent density functional theory

Provorse

Isborn

2016

Int J of Quantum Chemistry

131

116

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Real-time time-dependent functional theory (RT-TDDFT) directly propagates the electron density in the time domain by integrating the time-dependent Kohn-Sham equations. This is in contrast to the popular linear response TDDFT matrix formulation that computes transition frequencies from a ground state reference. RT-TDDFT is, therefore, a potentially powerful technique for modeling atto-to picosecond electron dynamics, including charge transfer pathways, the response to a specific applied field, and frequency dependent linear and nonlinear properties. However, qualitatively incorrect electron dynamics and time-dependent resonant frequencies can occur when perturbing the density away from the ground state due to the common adiabatic approximation. An overview of the RT-TDDFT method is provided here, including examples of some cases that lead to this qualitatively incorrect behavior.

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“…For instance, the surface hopping method [51][52][53] is very popular in the treatment of the ultrafast ET dynamics, [39][40][41][42] but it suffers from many problems, [54][55][56][57] such as incorrect coherence, internal inconsistency, and frustrated hops. In last few years, the real-time TDDFT (time-dependent density functional theory) method 25,37,43 received the great attention since it offers a simple physical picture to view ET processes via the timedependent electronic density. Some efforts were also made to combine the real-time TDDFT with the Ehrenfest dynamics.…”

Section: Introductionmentioning

confidence: 99%

Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex

Xie

Zheng

Lan

2015

The Journal of Chemical Physics

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Electron transfer at the donor-acceptor heterojunctions plays a critical role in the photoinduced process during the solar energy conversion in organic photovoltaic materials. We theoretically investigate the electron transfer process in the anthracene/C60 donor-acceptor complex by using quantum dynamics calculations. The electron-transfer model Hamiltonian with full dimensionality was built by quantum-chemical calculations. The quantum dynamics calculations were performed using the multiconfigurational time-dependent Hartree (MCTDH) theory and multilayer (ML) MCTDH methods. The latter approach (ML-MCTDH) allows us to conduct the comprehensive study on the quantum evolution of the full-dimensional electron-transfer model including 4 electronic states and 246 vibrational degrees of freedom. Our quantum dynamics calculations exhibit the ultrafast anthracene → C60 charge transfer process because of the strong coupling between excitonic and charge transfer states. This work demonstrates that the ML-MCTDH is a very powerful method to treat the quantum evolution of complex systems.

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Quantum coherent plasmon in silver nanowires: A real-time TDDFT study

Cited by 62 publications

References 53 publications

Optical properties and charge distribution in rod-shape DNA–silver cluster emitters

Optical properties and charge distribution in rod-shape DNA–silver cluster emitters

Electron dynamics with real‐time time‐dependent density functional theory

Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex

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