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 ◽

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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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 ◽

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 ◽

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 ◽

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 ◽

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 ◽

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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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 ◽

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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Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.4798402 ◽

2013 ◽

Vol 138 (13) ◽

pp. 134111 ◽

Author(s):

Miho Isegawa ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Ground State ◽

Carbonyl Compounds ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals

Chemical Physics Letters ◽

10.1016/j.cplett.2010.03.074 ◽

2010 ◽

Vol 491 (4-6) ◽

pp. 132-135 ◽

Author(s):

Zilvinas Rinkevicius ◽

Hans Ågren

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

The Journal of Chemical Physics ◽

10.1063/1.4714499 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204103 ◽

Author(s):

Yves A. Bernard ◽

Yihan Shao ◽

Anna I. Krylov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dependent Density

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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 ◽

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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