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

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).

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

Physical Review Letters ◽

10.1103/physrevlett.114.063004 ◽

2015 ◽

Vol 114 (6) ◽

Cited By ~ 38

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

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Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

The Journal of Chemical Physics ◽

10.1063/1.5144527 ◽

2020 ◽

Vol 152 (24) ◽

pp. 244111

Author(s):

Takeshi Yoshikawa ◽

Toshiki Doi ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Electron Correlation ◽

Finite Temperature ◽

Density Functional ◽

Density Functional Theory Method ◽

Time Dependent ◽

Theory Method ◽

Functional Theory ◽

Static Electron ◽

Dependent Density

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Theoretical investigation on the excited state intramolecular proton transfer in Me 2 N substituted flavonoid by the time-dependent density functional theory method

Chinese Physics B ◽

10.1088/1674-1056/27/5/058201 ◽

2018 ◽

Vol 27 (5) ◽

pp. 058201 ◽

Cited By ~ 3

Author(s):

Hang Yin ◽

Ying Shi

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Proton Transfer ◽

Density Functional ◽

Density Functional Theory Method ◽

Intramolecular Proton Transfer ◽

Time Dependent ◽

Theory Method ◽

Functional Theory ◽

Dependent Density

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

Chemical Physics Letters ◽

10.1016/j.cplett.2010.07.034 ◽

2010 ◽

Vol 496 (1-3) ◽

pp. 188-195 ◽

Cited By ~ 13

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

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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)

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c11294 ◽

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

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

Письма в журнал технической физики ◽

10.21883/pjtf.2021.24.51797.18951 ◽

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/

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