Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

Seunghoon Lee; Emma Eunji Kim; Hiroya Nakata; Sangyoub Lee; Cheol Ho Choi

doi:10.1063/1.5086895

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

The Journal of Chemical Physics ◽

10.1063/1.5086895 ◽

2019 ◽

Vol 150 (18) ◽

pp. 184111 ◽

Cited By ~ 9

Author(s):

Seunghoon Lee ◽

Emma Eunji Kim ◽

Hiroya Nakata ◽

Sangyoub Lee ◽

Cheol Ho Choi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Energy Gradient ◽

Dependent Density

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

The Journal of Physical Chemistry A ◽

10.1021/jp5072428 ◽

2014 ◽

Vol 118 (51) ◽

pp. 11987-11998 ◽

Cited By ~ 50

Author(s):

Yu Harabuchi ◽

Kristopher Keipert ◽

Federico Zahariev ◽

Tetsuya Taketsugu ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dynamics Simulations ◽

Dependent Density

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Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

The Journal of Chemical Physics ◽

10.1063/1.3479401 ◽

2010 ◽

Vol 133 (11) ◽

pp. 114104 ◽

Cited By ~ 62

Author(s):

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Electron Excitation ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory

Molecular Physics ◽

10.1080/00268976.2020.1764120 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1764120 ◽

Cited By ~ 2

Author(s):

Edison Salazar ◽

Shirin Faraji

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0819-2 ◽

2010 ◽

Vol 129 (3-5) ◽

pp. 331-342 ◽

Cited By ~ 29

Author(s):

Michael Seth ◽

Grzegorz Mazur ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Amsterdam Density Functional ◽

Dependent Density

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Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4891984 ◽

2014 ◽

Vol 141 (6) ◽

pp. 064104 ◽

Cited By ~ 55

Author(s):

Xing Zhang ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2186995 ◽

2006 ◽

Vol 124 (14) ◽

pp. 144106 ◽

Cited By ~ 166

Author(s):

Mahito Chiba ◽

Takao Tsuneda ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Long Range ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Energy Gradient ◽

Dependent Density

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A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b03176 ◽

2019 ◽

Vol 123 (27) ◽

pp. 5815-5825 ◽

Cited By ~ 8

Author(s):

Marc de Wergifosse ◽

Christoph Bannwarth ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Theory Approach ◽

Excitation Spectra ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

The Journal of Chemical Physics ◽

10.1063/1.1545679 ◽

2003 ◽

Vol 118 (11) ◽

pp. 4807-4818 ◽

Cited By ~ 396

Author(s):

Yihan Shao ◽

Martin Head-Gordon ◽

Anna I. Krylov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Theory Theory ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

The Journal of Chemical Physics ◽

10.1063/1.3491814 ◽

2010 ◽

Vol 133 (14) ◽

pp. 144112 ◽

Cited By ~ 21

Author(s):

Dejun Si ◽

Hui Li

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Time Dependent ◽

Field Calculation ◽

Functional Theory ◽

Polarizable Force Field ◽

Energy Gradient ◽

Force Field Calculation ◽

Dependent Density

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Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3523578 ◽

2011 ◽

Vol 134 (5) ◽

pp. 054111 ◽

Cited By ~ 29

Author(s):

Nuwan De Silva ◽

Federico Zahariev

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Time Dependent ◽

Functional Theory ◽

Effective Fragment Potential ◽

Energy Gradient ◽

Dynamics Simulations ◽

Dependent Density

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