Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

2021 ◽  
Author(s):  
Yong Su Baek ◽  
Seunghoon Lee ◽  
Michael Filatov ◽  
Cheol Ho Choi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Conical Intersections ◽  
Functional Theory ◽  
Adaptive Penalty ◽  
Adaptive Penalty Function ◽  
Dependent Density

Time-dependent density-functional theory method in the electron nuclear dynamics framework

2010 ◽  
Vol 496 (1-3) ◽  
pp. 188-195 ◽  
Author(s):  
S. Ajith Perera ◽  
Patrick M. McLaurin ◽  
Thomas V. Grimes ◽  
Jorge A. Morales
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Time Dependent ◽  
Theory Method ◽  
Nuclear Dynamics ◽  
Functional Theory ◽  
Dependent Density

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/

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).

Conical intersections and double excitations in time-dependent density functional theory

2006 ◽  
Vol 104 (5-7) ◽  
pp. 1039-1051 ◽  
Author(s):  
Benjamin G. Levine ◽  
Chaehyuk Ko ◽  
Jason Quenneville ◽  
Todd J. MartÍnez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Conical Intersections ◽  
Functional Theory ◽  
Dependent Density
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