Real-Time Propagation via Time-Dependent Density Functional Theory Plus the Hubbard U Potential for Electron–Atom Coupled Dynamics Involving Charge Transfer

Dongbin Shin; Geunsik Lee; Youshiyuki Miyamoto; Noejung Park

doi:10.1021/acs.jctc.5b00895

Real-Time Propagation via Time-Dependent Density Functional Theory Plus the Hubbard U Potential for Electron–Atom Coupled Dynamics Involving Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00895 ◽

2015 ◽

Vol 12 (1) ◽

pp. 201-208 ◽

Cited By ~ 13

Author(s):

Dongbin Shin ◽

Geunsik Lee ◽

Youshiyuki Miyamoto ◽

Noejung Park

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Coupled Dynamics ◽

Hubbard U ◽

Time Propagation ◽

Dependent Density

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Real time propagation of the exact two component time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4962422 ◽

2016 ◽

Vol 145 (10) ◽

pp. 104107 ◽

Cited By ~ 42

Author(s):

Joshua J. Goings ◽

Joseph M. Kasper ◽

Franco Egidi ◽

Shichao Sun ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Two Component ◽

Time Propagation ◽

Component Time ◽

Dependent Density

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Femtosecond electron-ion dynamics in excited nano-materials: Real-time propagation based on the time-dependent density functional theory

physica status solidi (a) ◽

10.1002/pssa.200675331 ◽

2007 ◽

Vol 204 (6) ◽

pp. 1925-1930 ◽

Cited By ~ 2

Author(s):

Yoshiyuki Miyamoto

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Nano Materials ◽

Ion Dynamics ◽

Functional Theory ◽

Time Propagation ◽

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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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of Chemical Physics ◽

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

Dependent Density

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ODE integration schemes for plane-wave real-time time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5056258 ◽

2019 ◽

Vol 150 (1) ◽

pp. 014101 ◽

Cited By ~ 2

Author(s):

Daniel A. Rehn ◽

Yuan Shen ◽

Marika E. Buchholz ◽

Madan Dubey ◽

Raju Namburu ◽

...

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Integration Schemes ◽

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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Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

Chemistry Letters ◽

10.1246/cl.2010.407 ◽

2010 ◽

Vol 39 (4) ◽

pp. 407-409 ◽

Cited By ~ 12

Author(s):

Tomoko Akama ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Core Excitations ◽

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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Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00589 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4779-4790 ◽

Cited By ~ 35

Author(s):

Tuomas P. Rossi ◽

Mikael Kuisma ◽

Martti J. Puska ◽

Risto M. Nieminen ◽

Paul Erhart

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Efficient Tool ◽

Functional Theory ◽

Dependent Density

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