Analytical energy gradients of Coulomb-attenuated time-dependent density functional methods for excited states

Kiet A. Nguyen; Paul N. Day; Ruth Pachter

doi:10.1002/qua.22599

Analytical energy gradients of Coulomb-attenuated time-dependent density functional methods for excited states

International Journal of Quantum Chemistry ◽

10.1002/qua.22599 ◽

2010 ◽

Vol 110 (12) ◽

pp. 2247-2255 ◽

Cited By ~ 16

Author(s):

Kiet A. Nguyen ◽

Paul N. Day ◽

Ruth Pachter

Keyword(s):

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods

Handbook of Materials Modeling ◽

10.1007/978-3-319-50257-1_25-1 ◽

2018 ◽

pp. 1-19

Author(s):

Carlo Andrea Rozzi ◽

Stefano Pittalis

Keyword(s):

Charge Separation ◽

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Reply to Comment on ‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Andreas Dreuw and Martin Head-Gordon

Chemical Physics Letters ◽

10.1016/j.cplett.2006.05.078 ◽

2006 ◽

Vol 426 (1-3) ◽

pp. 234-236 ◽

Cited By ~ 24

Author(s):

Wolfgang Hieringer ◽

Andreas Görling

Keyword(s):

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

The Journal of Chemical Physics ◽

10.1063/1.3271347 ◽

2009 ◽

Vol 131 (22) ◽

pp. 224315 ◽

Cited By ~ 24

Author(s):

Ioannis S. K. Kerkines ◽

Ioannis D. Petsalakis ◽

Giannoula Theodorakopoulos ◽

Wim Klopper

Keyword(s):

Ab Initio ◽

Density Functional ◽

Emission Spectra ◽

Time Dependent ◽

Absorption And Emission ◽

Absorption And Emission Spectra ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)]

The Journal of Chemical Physics ◽

10.1063/1.1824903 ◽

2004 ◽

Vol 121 (24) ◽

pp. 12772 ◽

Cited By ~ 148

Author(s):

Filipp Furche ◽

Reinhart Ahlrichs

Keyword(s):

Excited State ◽

Density Functional ◽

Chem Phys ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Benchmarking the performance of time-dependent density functional methods

The Journal of Chemical Physics ◽

10.1063/1.3689445 ◽

2012 ◽

Vol 136 (10) ◽

pp. 104101 ◽

Cited By ~ 223

Author(s):

Sarom S. Leang ◽

Federico Zahariev ◽

Mark S. Gordon

Keyword(s):

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Failure of time-dependent density functional methods for excitations in spatially separated systems

Chemical Physics Letters ◽

10.1016/j.cplett.2005.11.112 ◽

2006 ◽

Vol 419 (4-6) ◽

pp. 557-562 ◽

Cited By ~ 82

Author(s):

Wolfgang Hieringer ◽

Andreas Görling

Keyword(s):

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems

The Journal of Physical Chemistry A ◽

10.1021/jp411039m ◽

2014 ◽

Vol 118 (2) ◽

pp. 517-525 ◽

Cited By ~ 16

Author(s):

Fredy W. Aquino ◽

George C. Schatz

Keyword(s):

Raman Spectra ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.08.027 ◽

2012 ◽

Vol 987 ◽

pp. 32-41 ◽

Cited By ~ 18

Author(s):

Jonathan M. Mullin ◽

Jochen Autschbach ◽

George C. Schatz

Keyword(s):

Raman Scattering ◽

Density Functional ◽

Surface Enhanced Raman Scattering ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Surface Enhanced ◽

Surface Enhanced Raman ◽

Enhanced Raman Scattering ◽

Dependent Density

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A model study of quantum dot polarizability calculations using time-dependent density functional methods

The Journal of Chemical Physics ◽

10.1063/1.473497 ◽

1997 ◽

Vol 106 (11) ◽

pp. 4543-4557 ◽

Cited By ~ 5

Author(s):

Terese Bandy ◽

Kenneth Haug

Keyword(s):

Quantum Dot ◽

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Model Study ◽

Dependent Density

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Prototyping Ultrafast Charge Separation by Means of Time-Dependent Density Functional Methods

Handbook of Materials Modeling ◽

10.1007/978-3-319-44680-6_25 ◽

2020 ◽

pp. 325-343

Author(s):

Carlo Andrea Rozzi ◽

Stefano Pittalis

Keyword(s):

Charge Separation ◽

Density Functional ◽

Time Dependent ◽

Density Functional Methods ◽

Functional Methods ◽

Dependent Density

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