Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

Stanislav Komorovsky; Peter J. Cherry; Michal Repisky

doi:10.1063/1.5121713

Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.5121713 ◽

2019 ◽

Vol 151 (18) ◽

pp. 184111 ◽

Cited By ~ 9

Author(s):

Stanislav Komorovsky ◽

Peter J. Cherry ◽

Michal Repisky

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

The Journal of Physical Chemistry A ◽

10.1021/jp3011266 ◽

2012 ◽

Vol 116 (27) ◽

pp. 7397-7404 ◽

Cited By ~ 33

Author(s):

Paweł Tecmer ◽

Radovan Bast ◽

Kenneth Ruud ◽

Lucas Visscher

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Electronic Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b01279 ◽

2018 ◽

Vol 14 (4) ◽

pp. 1998-2006 ◽

Cited By ~ 16

Author(s):

Joseph M. Kasper ◽

Patrick J. Lestrange ◽

Torin F. Stetina ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Dependent Density

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Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5091807 ◽

2019 ◽

Vol 150 (23) ◽

pp. 234103 ◽

Cited By ~ 9

Author(s):

Torin F. Stetina ◽

Joseph M. Kasper ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

Relativistic Time ◽

Two Component ◽

X Ray Absorption ◽

Dependent Density

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Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/5.0025428 ◽

2020 ◽

Vol 153 (16) ◽

pp. 164109 ◽

Cited By ~ 2

Author(s):

Zikuan Wang ◽

Zhendong Li ◽

Yong Zhang ◽

Wenjian Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Time-dependent density-functional theory investigation of excitation spectra of open-shell molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00496-6 ◽

2000 ◽

Vol 527 (1-3) ◽

pp. 229-244 ◽

Cited By ~ 47

Author(s):

J. Guan ◽

M.E. Casida ◽

D.R. Salahub

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Excitation Spectra ◽

Functional Theory ◽

Dependent Density

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Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution

The Journal of Chemical Physics ◽

10.1063/1.2751164 ◽

2007 ◽

Vol 127 (4) ◽

pp. 045105 ◽

Cited By ~ 6

Author(s):

Piet Th. van Duijnen ◽

Shannon N. Greene ◽

Nigel G. J. Richards

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Functional Theory ◽

Reaction Field ◽

Dependent Density

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Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms

The Journal of Chemical Physics ◽

10.1063/1.2187004 ◽

2006 ◽

Vol 124 (14) ◽

pp. 144105 ◽

Cited By ~ 22

Author(s):

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Open Shell ◽

Oscillator Strengths ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Intermediate Configuration ◽

Dependent Density

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Excitation energies of some d1systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet–doublet excitations

Molecular Physics ◽

10.1080/0026897042000275080 ◽

2004 ◽

Vol 102 (23-24) ◽

pp. 2585-2595 ◽

Cited By ~ 39

Author(s):

Fan Wang ◽

Tom Ziegler *

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model

The Journal of Chemical Physics ◽

10.1063/1.4769789 ◽

2012 ◽

Vol 137 (22) ◽

pp. 224308 ◽

Cited By ~ 10

Author(s):

Giovanna Fronzoni ◽

Renato De Francesco ◽

Mauro Stener

Keyword(s):

Density Functional Theory ◽

Cluster Model ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Photoionization of mercury: A relativistic time-dependent density-functional-theory approach

Physical Review A ◽

10.1103/physreva.66.012501 ◽

2002 ◽

Vol 66 (1) ◽

Cited By ~ 16

Author(s):

D. Toffoli ◽

M. Stener ◽

P. Decleva

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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