Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

Xuefei Xu; Ke R. Yang; Donald G. Truhlar

doi:10.1021/ct500128s

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

Journal of Chemical Theory and Computation ◽

10.1021/ct500128s ◽

2014 ◽

Vol 10 (5) ◽

pp. 2070-2084 ◽

Cited By ~ 19

Author(s):

Xuefei Xu ◽

Ke R. Yang ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Closed Shell ◽

Time Dependent ◽

Excitation Energies ◽

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 ◽

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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Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c2cp41295k ◽

2012 ◽

Vol 14 (32) ◽

pp. 11363 ◽

Cited By ~ 82

Author(s):

Roberto Peverati ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Density Functionals ◽

Excitation Energies ◽

Functional Theory ◽

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 ◽

Cited By ~ 50

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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Time-dependent density functional theory of excitation energies of closed-shell quantum dots

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2003.12.051 ◽

2004 ◽

Vol 22 (1-3) ◽

pp. 486-489 ◽

Cited By ~ 2

Author(s):

Kenji Hirose ◽

Yigal Meir ◽

Ned S. Wingreen

Keyword(s):

Density Functional Theory ◽

Quantum Dots ◽

Density Functional ◽

Closed Shell ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

The Journal of Chemical Physics ◽

10.1063/1.4894522 ◽

2014 ◽

Vol 141 (10) ◽

pp. 104106 ◽

Cited By ~ 12

Author(s):

Shaohong L. Li ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Conical Intersection ◽

Testing Time ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2015.01.033 ◽

2015 ◽

Vol 622 ◽

pp. 115-119 ◽

Cited By ~ 9

Author(s):

Noriyuki Minezawa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Cyanine Dyes ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Vertical Excitation ◽

Spin Flip ◽

Vertical Excitation Energies ◽

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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Time-Dependent Density Functional Theory Study of the Electronic Excitation Spectra of Chlorophyllideaand Pheophorbideain Solvents

The Journal of Physical Chemistry B ◽

10.1021/jp805804r ◽

2009 ◽

Vol 113 (14) ◽

pp. 4817-4825 ◽

Cited By ~ 24

Author(s):

Zheng-wang Qu ◽

Hui Zhu ◽

Volkhard May ◽

Reinhard Schinke

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Density Functional Theory Study ◽

Excitation Spectra ◽

Functional Theory ◽

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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