Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states ofLi+near an aluminum cluster surface

Christopher L. Moss; Christine M. Isborn; Xiaosong Li

doi:10.1103/physreva.80.024503

Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states ofLi+near an aluminum cluster surface

Physical Review A ◽

10.1103/physreva.80.024503 ◽

2009 ◽

Vol 80 (2) ◽

Cited By ~ 25

Author(s):

Christopher L. Moss ◽

Christine M. Isborn ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

Aluminum Cluster ◽

Functional Theory ◽

Cluster Surface ◽

Theory Calculation ◽

Dependent Density

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Time-Dependent Density Functional Theory Calculation of Van der Waals Coefficient of Metal Clusters

10.1063/1.3117119 ◽

2009 ◽

Author(s):

Arup Banerjee ◽

Manoj K. Harbola ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty ◽

George Maroulis ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Clusters ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Theory Calculation ◽

Dependent Density

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Time-dependent density functional theory calculation of van der Waals coefficient of potassium clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.21933 ◽

2009 ◽

Vol 109 (6) ◽

pp. 1376-1384 ◽

Cited By ~ 5

Author(s):

Arup Banerjee ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Theory Calculation ◽

Dependent Density

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Time-dependent density-functional-theory calculation of the van der Waals coefficientC6of alkali-metal atoms Li, Na, K; alkali-metal dimersLi2,Na2,K2; sodium clustersNan; and fullereneC60

Physical Review A ◽

10.1103/physreva.78.032704 ◽

2008 ◽

Vol 78 (3) ◽

Cited By ~ 8

Author(s):

Arup Banerjee ◽

Jochen Autschbach ◽

Aparna Chakrabarti

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Metal Atoms ◽

Theory Calculation ◽

Dependent Density

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Time-dependent density-functional-theory calculation of high-order-harmonic generation of H2

Physical Review A ◽

10.1103/physreva.85.053402 ◽

2012 ◽

Vol 85 (5) ◽

Cited By ~ 12

Author(s):

Xi Chu ◽

Gerrit C. Groenenboom

Keyword(s):

Density Functional Theory ◽

Harmonic Generation ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

High Order Harmonic Generation ◽

Functional Theory ◽

High Order Harmonic ◽

Theory Calculation ◽

Dependent Density

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Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation: The Absolute Configuration of (−)-Sphaeropsidone and (−)-Episphaeropsidone Revised

The Journal of Organic Chemistry ◽

10.1021/jo070806i ◽

2007 ◽

Vol 72 (18) ◽

pp. 6680-6691 ◽

Cited By ~ 26

Author(s):

Benedetta Mennucci ◽

Michele Claps ◽

Antonio Evidente ◽

Carlo Rosini

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

Functional Theory ◽

Cyclohexene Oxides ◽

Theory Calculation ◽

Dependent Density

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Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters

The Journal of Chemical Physics ◽

10.1063/1.2774976 ◽

2007 ◽

Vol 127 (13) ◽

pp. 134103 ◽

Cited By ~ 20

Author(s):

Arup Banerjee ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Sodium Clusters ◽

Theory Calculation ◽

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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Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00412 ◽

2021 ◽

Author(s):

Kevin Carter-Fenk ◽

Christopher J. Mundy ◽

John M. Herbert

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Natural Charge ◽

Dependent Density

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Charge transfer in time-dependent density functional theory

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aa836e ◽

2017 ◽

Vol 29 (42) ◽

pp. 423001 ◽

Cited By ~ 45

Author(s):

Neepa T Maitra

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

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