Average excitation energies from time-dependent density functional response theory

Chunping Hu; Osamu Sugino

doi:10.1063/1.2436887

Average excitation energies from time-dependent density functional response theory

The Journal of Chemical Physics ◽

10.1063/1.2436887 ◽

2007 ◽

Vol 126 (7) ◽

pp. 074112 ◽

Cited By ~ 19

Author(s):

Chunping Hu ◽

Osamu Sugino

Keyword(s):

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Excitation Energies ◽

Dependent Density

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Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory

Journal of Computational Chemistry ◽

10.1002/1096-987x(200012)21:16<1511::aid-jcc8>3.0.co;2-c ◽

2000 ◽

Vol 21 (16) ◽

pp. 1511-1523 ◽

Cited By ~ 38

Author(s):

S. J. A. van Gisbergen ◽

C. Fonseca Guerra ◽

E. J. Baerends

Keyword(s):

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Linear Scaling ◽

Response Theory ◽

Excitation Energies ◽

Large Molecules ◽

Dependent Density

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Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.07.034 ◽

2006 ◽

Vol 762 (1-3) ◽

pp. 179-191 ◽

Cited By ~ 18

Author(s):

Andrei Ipatov ◽

Antony Fouqueau ◽

Carlos Perez del Valle ◽

Felipe Cordova ◽

Mark E. Casida ◽

...

Keyword(s):

Functional Response ◽

Density Functional ◽

Auxiliary Function ◽

Time Dependent ◽

Response Theory ◽

Excitation Energies ◽

Charge Conservation ◽

Function Formulation ◽

Dependent Density

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Tight-binding approach to time-dependent density-functional response theory

Physical Review B ◽

10.1103/physrevb.63.085108 ◽

2001 ◽

Vol 63 (8) ◽

Cited By ~ 256

Author(s):

T. A. Niehaus ◽

S. Suhai ◽

F. Della Sala ◽

P. Lugli ◽

M. Elstner ◽

...

Keyword(s):

Functional Response ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol

The Journal of Physical Chemistry A ◽

10.1021/jp047053d ◽

2004 ◽

Vol 108 (48) ◽

pp. 10749-10753 ◽

Cited By ~ 12

Author(s):

Alessandra Lattanzi ◽

Rosario G. Viglione ◽

Arrigo Scettri ◽

Riccardo Zanasi

Keyword(s):

Functional Response ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Time Dependent ◽

Response Theory ◽

Theory Calculation ◽

Dependent Density

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Application of time-dependent density functional response theory to Raman scattering

Chemical Physics Letters ◽

10.1016/0009-2614(96)00858-5 ◽

1996 ◽

Vol 259 (5-6) ◽

pp. 599-604 ◽

Cited By ~ 47

Author(s):

S.J.A. van Gisbergen ◽

J.G. Snijders ◽

E.J. Baerends

Keyword(s):

Raman Scattering ◽

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

The Journal of Chemical Physics ◽

10.1063/1.2905808 ◽

2008 ◽

Vol 128 (14) ◽

pp. 144112 ◽

Cited By ~ 105

Author(s):

Andreas Heßelmann

Keyword(s):

Intermolecular Interaction ◽

Functional Response ◽

Density Functional ◽

Second Order ◽

Time Dependent ◽

Interaction Energies ◽

Response Theory ◽

Moller Plesset ◽

Dependent Density

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On the density matrix based approach to time-dependent density functional response theory

The Journal of Chemical Physics ◽

10.1063/1.1353585 ◽

2001 ◽

Vol 114 (14) ◽

pp. 5982-5992 ◽

Cited By ~ 294

Author(s):

Filipp Furche

Keyword(s):

Density Matrix ◽

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Time-Dependent Density Functional Response Theory for Molecules

Recent Advances in Density Functional Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812830586_0005 ◽

1995 ◽

pp. 155-192 ◽

Cited By ~ 1173

Author(s):

MARK E. CASIDA

Keyword(s):

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

The Journal of Chemical Physics ◽

10.1063/1.475855 ◽

1998 ◽

Vol 108 (11) ◽

pp. 4439-4449 ◽

Cited By ~ 3424

Author(s):

Mark E. Casida ◽

Christine Jamorski ◽

Kim C. Casida ◽

Dennis R. Salahub

Keyword(s):

Functional Response ◽

Local Density Approximation ◽

Density Functional ◽

Bound States ◽

Local Density ◽

Time Dependent ◽

Density Approximation ◽

Excitation Energies ◽

Molecular Excitation ◽

Dependent Density

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Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01144-1 ◽

2000 ◽

Vol 330 (5-6) ◽

pp. 563-569 ◽

Cited By ~ 23

Author(s):

Nikos L. Doltsinis ◽

Michiel Sprik

Keyword(s):

Plane Wave ◽

Functional Response ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Response Theory ◽

Excitation Spectra ◽

Wave Methods ◽

Dependent Density

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