First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent

2021 ◽  
Vol 154 (4) ◽  
pp. 044106
Author(s):  
Thiago B. de Queiroz ◽  
Erick R. de Figueroa ◽  
Maurício D. Coutinho-Neto ◽  
Cleiton D. Maciel ◽  
Enrico Tapavicza ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Methylene Blue ◽  
First Principles ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Theoretical Spectroscopy ◽  
Realistic Description ◽  
Dependent Density

Shapes matter: examining the optical response evolution in stretched aluminium nanoparticles via time-dependent density functional theory

2018 ◽  
Vol 20 (1) ◽  
pp. 51-55 ◽  
Author(s):  
Junais Habeeb Mokkath
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Optical Response ◽  
Shape Anisotropy ◽  
Time Dependent ◽  
Functional Theory ◽  
Stretching Process ◽  
Dependent Density

Using first-principles time-dependent density functional theory calculations, we investigate the shape-anisotropy effects on the optical response of a spherical aluminium nanoparticle subjected to a stretching process in different directions.

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