An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Michele Pavanello; Troy Van Voorhis; Lucas Visscher; Johannes Neugebauer

doi:10.1063/1.4789418

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

The Journal of Chemical Physics ◽

10.1063/1.4789418 ◽

2013 ◽

Vol 138 (5) ◽

pp. 054101 ◽

Cited By ~ 45

Author(s):

Michele Pavanello ◽

Troy Van Voorhis ◽

Lucas Visscher ◽

Johannes Neugebauer

Keyword(s):

Charge Transfer ◽

Linear Scaling ◽

Excitation Energies ◽

Scaling Method ◽

Charge Transfer Excitation

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Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

The Journal of Physical Chemistry Letters ◽

10.1021/jz200655f ◽

2011 ◽

Vol 2 (14) ◽

pp. 1725-1730 ◽

Cited By ~ 52

Author(s):

Takuya Minami ◽

Masayoshi Nakano ◽

Frédéric Castet

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Excitation Energies ◽

Functional Theory ◽

Model Complex ◽

Charge Transfer Excitation

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Charge-transfer excitation energies with a time-dependent density-functional method suitable for orbital-dependent exchange-correlation kernels

Physical Review A ◽

10.1103/physreva.80.012507 ◽

2009 ◽

Vol 80 (1) ◽

Cited By ~ 45

Author(s):

Andreas Heßelmann ◽

Andrey Ipatov ◽

Andreas Görling

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Density Functional Method ◽

Functional Method ◽

Time Dependent ◽

Excitation Energies ◽

Exchange Correlation ◽

Charge Transfer Excitation ◽

Correlation Kernels ◽

Dependent Density

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Charge transfer excitation energies from ground state density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.5087883 ◽

2019 ◽

Vol 150 (14) ◽

pp. 144109 ◽

Cited By ~ 4

Author(s):

Yuncai Mei ◽

Weitao Yang

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Density Functional Theory Calculations ◽

State Density ◽

Excitation Energies ◽

Functional Theory ◽

Charge Transfer Excitation ◽

Ground State Density

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Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c05414 ◽

2020 ◽

Vol 124 (39) ◽

pp. 8079-8087 ◽

Cited By ~ 1

Author(s):

Kimihiko Hirao ◽

Bun Chan ◽

Jong-Won Song ◽

Han-Seok Bae

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Excitation Energies ◽

Functional Theory ◽

Orbital Energies ◽

Charge Transfer Excitation

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Communication: Becke’s virial exciton model gives accurate charge-transfer excitation energies

The Journal of Chemical Physics ◽

10.1063/1.5078515 ◽

2018 ◽

Vol 149 (23) ◽

pp. 231101 ◽

Cited By ~ 5

Author(s):

Xibo Feng ◽

Axel D. Becke ◽

Erin R. Johnson

Keyword(s):

Charge Transfer ◽

Exciton Model ◽

Excitation Energies ◽

Charge Transfer Excitation

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Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential

International Journal of Quantum Chemistry ◽

10.1002/qua.22012 ◽

2009 ◽

Vol 109 (9) ◽

pp. 1905-1914 ◽

Cited By ~ 28

Author(s):

Yoshinobu Akinaga ◽

Seiichiro Ten-No

Keyword(s):

Charge Transfer ◽

Intramolecular Charge Transfer ◽

Yukawa Potential ◽

Excitation Energies ◽

Charge Transfer Excitation ◽

Hybrid Functionals

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Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method

Chemical Physics Letters ◽

10.1016/j.cplett.2009.01.067 ◽

2009 ◽

Vol 470 (4-6) ◽

pp. 285-288 ◽

Cited By ~ 29

Author(s):

Vaida Arcisauskaite ◽

Jacob Kongsted ◽

Thorsten Hansen ◽

Kurt V. Mikkelsen

Keyword(s):

Charge Transfer ◽

Silver Complexes ◽

Excitation Energies ◽

Charge Transfer Excitation

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Qualitatively Correct Charge-Transfer Excitation Energies in HeH+ by Time-Dependent Density-Functional Theory Due to Exact Exchange Kohn−Sham Eigenvalue Differences

Journal of Chemical Theory and Computation ◽

10.1021/ct800539a ◽

2009 ◽

Vol 5 (4) ◽

pp. 781-785 ◽

Cited By ~ 19

Author(s):

Tino Gimon ◽

Andrey Ipatov ◽

Andreas Heßelmann ◽

Andreas Görling

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Charge Transfer Excitation ◽

Exact Exchange ◽

Dependent Density

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A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method†

The Journal of Physical Chemistry A ◽

10.1021/jp013084m ◽

2002 ◽

Vol 106 (14) ◽

pp. 3580-3586 ◽

Cited By ~ 205

Author(s):

Hiroshi Yoshida ◽

Kumi Takeda ◽

Junko Okamura ◽

Akito Ehara ◽

Hiroatsu Matsuura

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Linear Scaling ◽

Scaling Method ◽

Functional Theory ◽

New Approach ◽

Large Molecules

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Charge-transfer excitation in photoreaction of the troponoid system

Tetrahedron Letters ◽

10.1016/s0040-4039(01)97811-6 ◽

1970 ◽

Vol 11 (10) ◽

pp. 717-720 ◽

Cited By ~ 4

Author(s):

T. Mukai ◽

M. Kimura

Keyword(s):

Charge Transfer ◽

Charge Transfer Excitation

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