An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2010.6107 ◽

2010 ◽

Vol 224 (3-4) ◽

pp. 311-324 ◽

Author(s):

Andreas Dreuw ◽

Jürgen Plötner ◽

Michael Wormit ◽

Martin Head-Gordon ◽

Anthony Dean Dutoi

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Range Potential ◽

Dependent Density

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An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

Progress in Physical Chemistry Volume 3 ◽

10.1524/9783486711639.21 ◽

2010 ◽

pp. 21-34

Author(s):

Andreas Dreuw ◽

Jrgen Pltner ◽

Michael Wormit ◽

Martin Head-Gordon ◽

Anthony Dean Dutoi

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Range Potential ◽

Dependent Density

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Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.1924599 ◽

2005 ◽

Vol 122 (23) ◽

pp. 234104 ◽

Author(s):

Neepa T. Maitra

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Static Correlation ◽

Dependent Density

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Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes

Journal of the American Chemical Society ◽

10.1021/ja039556n ◽

2004 ◽

Vol 126 (12) ◽

pp. 4007-4016 ◽

Cited By ~ 1171

Author(s):

Andreas Dreuw ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

The Journal of Chemical Physics ◽

10.1063/1.1590951 ◽

2003 ◽

Vol 119 (6) ◽

pp. 2943-2946 ◽

Cited By ~ 1094

Author(s):

Andreas Dreuw ◽

Jennifer L. Weisman ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Local Exchange ◽

Functional Theory ◽

Non Local ◽

Dependent Density

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Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp802058k ◽

2008 ◽

Vol 112 (20) ◽

pp. 6304-6308 ◽

Author(s):

Adrian W. Lange ◽

Mary A. Rohrdanz ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp803803j ◽

2008 ◽

Vol 112 (24) ◽

pp. 7345-7345 ◽

Author(s):

Adrian W. Lange ◽

Mary A. Rohrdanz ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations

The Journal of Chemical Physics ◽

10.1063/1.1759320 ◽

2004 ◽

Vol 121 (2) ◽

pp. 655-660 ◽

Author(s):

Oleg Gritsenko ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Correlation Kernel ◽

Exchange Correlation ◽

Dependent Density

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Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2197829 ◽

2006 ◽

Vol 124 (21) ◽

pp. 214102 ◽

Author(s):

Johannes Neugebauer ◽

Oleg Gritsenko ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Transfer Problem ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

The Journal of Chemical Physics ◽

10.1063/1.3073302 ◽

2009 ◽

Vol 130 (5) ◽

pp. 054112 ◽

Author(s):

Mary A. Rohrdanz ◽

Katie M. Martins ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Ground State ◽

Density Functional ◽

Time Dependent ◽

Excitation Energies ◽

Functional Theory ◽

Dependent Density

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Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”

Journal of Computational Chemistry ◽

10.1002/jcc.26478 ◽

2021 ◽

Vol 42 (8) ◽

pp. 528-533

Author(s):

Marcos Casanova‐Páez ◽

Lars Goerigk

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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