Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

Zhendong Li; Wenjian Liu

doi:10.1063/1.3463799

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

The Journal of Chemical Physics ◽

10.1063/1.3463799 ◽

2010 ◽

Vol 133 (6) ◽

pp. 064106 ◽

Cited By ~ 51

Author(s):

Zhendong Li ◽

Wenjian Liu

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Open Shell ◽

Time Dependent ◽

Phase Approximation ◽

Functional Theory ◽

Dependent Density

Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections

The Journal of Physical Chemistry B ◽

10.1021/jp5057682 ◽

2014 ◽

Vol 119 (24) ◽

pp. 7150-7161 ◽

Cited By ~ 18

Author(s):

Qi Ou ◽

Ethan C. Alguire ◽

Joseph E. Subotnik

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Time Dependent ◽

Phase Approximation ◽

Conical Intersections ◽

Functional Theory ◽

Dependent Density

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00024 ◽

2015 ◽

Vol 11 (4) ◽

pp. 1607-1620 ◽

Cited By ~ 7

Author(s):

Andreas Heßelmann

Keyword(s):

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Time Dependent ◽

Phase Approximation ◽

Excitation Energies ◽

Functional Theory ◽

Molecular Excitation ◽

Exact Exchange ◽

Dependent Density

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

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

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

Optical functions of semiconductors beyond density-functional theory and random-phase approximation

Physical Review B ◽

10.1103/physrevb.55.4343 ◽

1997 ◽

Vol 55 (7) ◽

pp. 4343-4352 ◽

Cited By ~ 71

Author(s):

V. I. Gavrilenko ◽

F. Bechstedt

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Phase Approximation ◽

Functional Theory ◽

Optical Functions

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

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

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

Investigation of the rhodium-catalyzed hydroboration of NHC-boranes: the role of alkene coordination and the origin of enantioselectivity

Dalton Transactions ◽

10.1039/c9dt03660a ◽

2019 ◽

Vol 48 (47) ◽

pp. 17605-17611

Author(s):

Paola Nava ◽

Momar Toure ◽

Amel Abdou Mohamed ◽

Jean-Luc Parrain ◽

Olivier Chuzel

Keyword(s):

Density Functional Theory ◽

Random Phase Approximation ◽

Density Functional ◽

Random Phase ◽

Approximation Methods ◽

Phase Approximation ◽

Functional Theory

The mechanism of the intramolecular enantioselective rhodium(i)-catalyzed hydroboration of NHC-boranes is investigated by experiments and calculations, using Density Functional Theory and Random Phase Approximation methods.