scholarly journals Efficient Real-Time Time-Dependent Density Functional Theory Method and its Application to a Collision of an Ion with a 2D Material

2015 ◽  
Vol 114 (6) ◽  
Author(s):  
Zhi Wang ◽  
Shu-Shen Li ◽  
Lin-Wang Wang
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Functional Theory ◽  
2D Material ◽  
Dependent Density

Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil

2015 ◽  
Vol 17 (8) ◽  
pp. 5861-5871 ◽  
Author(s):  
Attila Bende ◽  
Valer Toşa
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Functional Theory ◽  
Theory Application ◽  
Molecule Interaction ◽  
Dependent Density

The fully propagated real time-dependent density functional theory method has been applied to study the laser–molecule interaction in 5- and 6-benzyluracil (5BU and 6BU).

scholarly journals Спектр поглощения гибридной молекулы С-=SUB=-73-=/SUB=-Н-=SUB=-90-=/SUB=-, содержащей дефект Стоуна-Уэльса

2021 ◽  
Vol 47 (24) ◽  
pp. 34
Author(s):  
М.С. Чекулаев ◽  
С.Г. Ястребов
Keyword(s):  
Density Functional Theory ◽  
Interstellar Medium ◽  
Density Functional ◽  
Spectral Characteristics ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Calculated Spectrum ◽  
Theory Method ◽  
Functional Theory ◽  
Dependent Density

The spectral characteristics of hybtid cluster C73H90 were calculated using the time-dependent Density Functional Theory method. The calculated spectrum demonstrates two maxima: at 5.7 and 3.8 eV, which are close to those in interstellar medium and laboretory experiments/

ODE integration schemes for plane-wave real-time time-dependent density functional theory

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
Author(s):  
Daniel A. Rehn ◽  
Yuan Shen ◽  
Marika E. Buchholz ◽  
Madan Dubey ◽  
Raju Namburu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Integration Schemes ◽  
Dependent Density
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