Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions

2011 ◽  
Vol 135 (22) ◽  
pp. 224106 ◽  
Author(s):  
Ayako Nakata ◽  
Takao Tsuneda ◽  
Kimihiko Hirao
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Photochemical Reactions ◽  
Time Dependent ◽  
Spin Orbit ◽  
Functional Theory ◽  
Forbidden Transitions ◽  
Dependent Density

Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin–orbit interaction

2016 ◽  
Vol 18 (21) ◽  
pp. 14466-14478 ◽  
Author(s):  
Shohei Kanno ◽  
Yutaka Imamura ◽  
Masahiko Hada
Keyword(s):  
Density Functional Theory ◽  
Metal Complexes ◽  
Density Functional ◽  
Orbit Interaction ◽  
Time Dependent ◽  
Spin Orbit ◽  
Functional Theory ◽  
Spin Orbit Interaction ◽  
Forbidden Transitions ◽  
Dependent Density

We explore spin-forbidden transitions for a Ru dye with an N3 skeleton and an Fe dye with a DX1 skeleton by time-dependent density functional theory with spin–orbit interaction.

A long-range-corrected time-dependent density functional theory

2004 ◽  
Vol 120 (18) ◽  
pp. 8425-8433 ◽  
Author(s):  
Yoshihiro Tawada ◽  
Takao Tsuneda ◽  
Susumu Yanagisawa ◽  
Takeshi Yanai ◽  
Kimihiko Hirao
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

2010 ◽  
Vol 224 (3-4) ◽  
pp. 311-324 ◽  
Author(s):  
Andreas Dreuw ◽  
Jürgen Plötner ◽  
Michael Wormit ◽  
Martin Head-Gordon ◽  
Anthony Dean Dutoi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Range Potential ◽  
Dependent Density
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