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

Fan Wang; Chi Yung Yam; GuanHua Chen; XiuJun Wang; Kangnian Fan; Thomas A. Niehaus; Thomas Frauenheim

doi:10.1103/physrevb.76.045114

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) ◽

Cited By ~ 22

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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Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00564 ◽

2017 ◽

Vol 13 (7) ◽

pp. 3424-3425 ◽

Cited By ~ 1

Author(s):

Robert Rüger ◽

Erik van Lenthe ◽

You Lu ◽

Johannes Frenzel ◽

Thomas Heine ◽

...

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Tight Binding ◽

Time Dependent ◽

Efficient Calculation ◽

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 ◽

Cited By ~ 14

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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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 ◽

Cited By ~ 14

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 ◽

Cited By ~ 2

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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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Journal of Chemical Theory and Computation ◽

10.1021/ct500838h ◽

2014 ◽

Vol 11 (1) ◽

pp. 157-167 ◽

Cited By ~ 21

Author(s):

Robert Rüger ◽

Erik van Lenthe ◽

You Lu ◽

Johannes Frenzel ◽

Thomas Heine ◽

...

Keyword(s):

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Tight Binding ◽

Time Dependent ◽

Efficient Calculation ◽

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 ◽

Cited By ~ 1

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) ◽

Cited By ~ 73

Author(s):

Takahiro Yamamoto ◽

Tomoyuki Noguchi ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Density Functional ◽

Tight Binding ◽

Density Functional Theory Calculations ◽

Edge State ◽

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 ◽

Cited By ~ 6

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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Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding

The Journal of Chemical Physics ◽

10.1063/1.5025624 ◽

2018 ◽

Vol 149 (13) ◽

pp. 134111 ◽

Cited By ~ 4

Author(s):

Ala Aldin M. H. M. Darghouth ◽

Gabriela Calinao Correa ◽

Sacha Juillard ◽

Mark E. Casida ◽

Alexander Humeniuk ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Functional Theory ◽

Excitonic Effects ◽

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 ◽

Cited By ~ 5

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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