Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

Journal of Computational Chemistry ◽

10.1002/jcc.26197 ◽

2020 ◽

Vol 41 (16) ◽

pp. 1538-1548

Author(s):

Mayu Inamori ◽

Takeshi Yoshikawa ◽

Yasuhiro Ikabata ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Spin Flip ◽

Tight Binding Method ◽

Dependent Density

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Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.12.010 ◽

2014 ◽

Vol 1030 ◽

pp. 17-24 ◽

Author(s):

Guo-Hong Fan ◽

Xing Li ◽

Jian-Yong Liu ◽

Guo-Zhong He

Keyword(s):

Excited State ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Covalent Organic Framework ◽

Tight Binding Method ◽

Dependent Density ◽

Organic Framework

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Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00936 ◽

2020 ◽

Vol 16 (12) ◽

pp. 7299-7313

Author(s):

Hiroki Uratani ◽

Toshiki Morioka ◽

Takeshi Yoshikawa ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Aromatic Rings ◽

Nonradiative Relaxation ◽

Spin Flip ◽

Nonadiabatic Molecular Dynamics ◽

Dependent Density

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Time-dependent density-functional tight-binding method with the third-order expansion of electron density

The Journal of Chemical Physics ◽

10.1063/1.4929926 ◽

2015 ◽

Vol 143 (9) ◽

pp. 094108 ◽

Keyword(s):

Electron Density ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Third Order ◽

The Third ◽

Order Expansion ◽

Tight Binding Method ◽

Dependent Density

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Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589]

Journal of Computational Chemistry ◽

10.1002/jcc.22916 ◽

2011 ◽

Vol 33 (5) ◽

pp. 593-593 ◽

Author(s):

D. Heringer ◽

T. A. Niehaus ◽

M. Wanko ◽

Th. Frauenheim

Keyword(s):

Excited State ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Tight Binding Method ◽

Dependent Density

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Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems

Physical Review B ◽

10.1103/physrevb.76.045114 ◽

2007 ◽

Vol 76 (4) ◽

Author(s):

Fan Wang ◽

Chi Yung Yam ◽

GuanHua Chen ◽

XiuJun Wang ◽

Kangnian Fan ◽

...

Keyword(s):

Absorption Spectra ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Linear Scaling ◽

Tight Binding Method ◽

Large Systems ◽

Dependent Density

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Development of the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method for Photoreceptor Protein

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2018-0032 ◽

2018 ◽

Vol 17 (3) ◽

pp. 127-129 ◽

Author(s):

Nana KOMOTO ◽

Takeshi YOSHIKAWA ◽

Junichi ONO ◽

Hiromi NAKAI

Keyword(s):

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Divide And Conquer ◽

Tight Binding Method ◽

Dependent Density

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Edge-state signature in optical absorption of nanographenes: Tight-binding method and time-dependent density functional theory calculations

Physical Review B ◽

10.1103/physrevb.74.121409 ◽

2006 ◽

Vol 74 (12) ◽

Author(s):

Takahiro Yamamoto ◽

Tomoyuki Noguchi ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Density Functional ◽

Tight Binding ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Tight Binding Method ◽

Dependent Density

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Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01214 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1719-1727 ◽

Author(s):

Nana Komoto ◽

Takeshi Yoshikawa ◽

Junichi Ono ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Excited State ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Time Dependent ◽

Divide And Conquer ◽

Tight Binding Method ◽

Dependent Density

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Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.08.018 ◽

2013 ◽

Vol 1023 ◽

pp. 10-18 ◽

Author(s):

Guohong Fan ◽

Jianyong Liu ◽

Guozhong He

Keyword(s):

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Nonadiabatic Dynamics ◽

Tight Binding Method ◽

Dependent Density

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Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method†

The Journal of Physical Chemistry A ◽

10.1021/jp905600w ◽

2009 ◽

Vol 113 (45) ◽

pp. 12700-12705 ◽

Author(s):

Roland Mitrić ◽

Ute Werner ◽

Matthias Wohlgemuth ◽

Gotthard Seifert ◽

Vlasta Bonačić-Koutecký

Keyword(s):

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Nonadiabatic Dynamics ◽

Tight Binding Method ◽

Dependent Density

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