scholarly journals First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states

2021 ◽  
Vol 155 (3) ◽  
pp. 034108
Author(s):  
Augustin Bussy ◽  
Jürg Hutter
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Electronic States ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Correction Scheme ◽  
Dependent Density

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

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.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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