Plasmon-induced nonlinear response of silver atomic chains

Nanoscale ◽  
2018 ◽  
Vol 10 (18) ◽  
pp. 8600-8605 ◽  
Author(s):  
Lei Yan ◽  
Mengxue Guan ◽  
Sheng Meng
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Response ◽  
Nonlinear Effects ◽  
Time Dependent ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Atomic Chains ◽  
Dependent Density

The microscopic mechanism for plasmon-induced nonlinear effects is revealed using time-dependent density functional theory.

Time-Dependent Density Functional Theory Studies of Plasmons in Parallel Double Sodium Atomic Chains

2012 ◽  
Vol 602-604 ◽  
pp. 883-886
Author(s):  
Bao Ji Wang ◽  
San Huang Ke
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Longitudinal Mode ◽  
Time Dependent ◽  
Functional Theory ◽  
Bimodal Structure ◽  
Transverse Modes ◽  
Atomic Chains ◽  
Formation And Evolution ◽  
Dependent Density

The photoabsorption spectra of linear double Na atomic chains with different lengths and inter-chain spacings are investigated using the time-dependent density functional theory (TDDFT) in the frequency domain. The formation and development of the collective resonances in the spectra are studied in terms of the spacing and length. With the decreasing spacing, the enhanced coupling between the chains lead to the emergence of extra peaks. For the well coupled double chains, the excitations show a single longitudinal mode but twin bimodal structure for the transverse modes. Our calculation reveals the formation and evolution of plasmon excitations in atomic nanostructures.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

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