Retardation in electron dynamics simulations based on time-dependent density functional theory

Density Functional ◽

Time Dependent ◽

Electron Dynamics ◽

Functional Theory ◽

Dynamics Simulations ◽

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

The Journal of Physical Chemistry A ◽

10.1021/jp5072428 ◽

2014 ◽

Vol 118 (51) ◽

pp. 11987-11998 ◽

Cited By ~ 50

Author(s):

Yu Harabuchi ◽

Kristopher Keipert ◽

Federico Zahariev ◽

Tetsuya Taketsugu ◽

Mark S. Gordon

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Spin Flip ◽

Dynamics Simulations ◽

Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: Absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics

The Journal of Chemical Physics ◽

10.1063/1.3671952 ◽

2011 ◽

Vol 135 (24) ◽

pp. 244112 ◽

Cited By ~ 5

Author(s):

Seung Kyu Min ◽

Yeonchoo Cho ◽

Kwang S. Kim

Keyword(s):

Real Time ◽

Absorption Spectra ◽

Electronic Spectra ◽

Density Functional ◽

Time Dependent ◽

Electron Dynamics ◽

Functional Theory ◽

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽

10.1002/cphc.200800177 ◽

2008 ◽

Vol 9 (14) ◽

pp. 2099-2103 ◽

Cited By ~ 38

Author(s):

Ivano Tavernelli ◽

Marie-Pierre Gaigeot ◽

Rodolphe Vuilleumier ◽

Carlos Stia ◽

Marie-Anne Hervé du Penhoat ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Water ◽

Density Functional ◽

Time Dependent ◽

Water Radiolysis ◽

Functional Theory ◽

Dynamics Simulations ◽

Electron dynamics with real-time time-dependent density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.25096 ◽

2016 ◽

Vol 116 (10) ◽

pp. 739-749 ◽

Cited By ~ 55

Author(s):

Makenzie R. Provorse ◽

Christine M. Isborn

Keyword(s):

Real Time ◽

Density Functional ◽

Time Dependent ◽

Electron Dynamics ◽

Functional Theory ◽

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.2960628 ◽

2008 ◽

Vol 129 (5) ◽

pp. 054110 ◽

Cited By ~ 129

Author(s):

Sheng Meng ◽

Efthimios Kaxiras

Keyword(s):

Excited State ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

Local Basis ◽

Dynamics Simulations ◽

2016 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) ◽

Electron Dynamics Simulation with Time-Dependent Density Functional Theory on Large Scale Symmetric Mode Xeon Phi Cluster

10.1109/ipdpsw.2016.200 ◽

2016 ◽

Cited By ~ 3

Author(s):

Yuta Hirokawa ◽

Taisuke Boku ◽

Shunsuke A. Sato ◽

Kazuhiro Yabana

Keyword(s):

Density Functional ◽

Large Scale ◽

Time Dependent ◽

Dynamics Simulation ◽

Xeon Phi ◽

Symmetric Mode ◽

Electron Dynamics ◽

Functional Theory ◽

Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05776e ◽

2020 ◽

Vol 22 (3) ◽

pp. 1611-1623

Author(s):

Mattia Migliore ◽

Andrea Bonvicini ◽

Vincent Tognetti ◽

Laure Guilhaudis ◽

Marc Baaden ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Computational Study ◽

Time Dependent ◽

Functional Theory ◽

Dynamics Simulations ◽

TDDFT coupled with molecular dynamics simulations are used for β-turn characterization by ECD spectroscopy.

Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.100.056404 ◽

2008 ◽

Vol 100 (5) ◽

Cited By ~ 47

Author(s):

H. O. Wijewardane ◽

C. A. Ullrich

Keyword(s):

Real Time ◽

Density Functional ◽

Time Dependent ◽

Electron Dynamics ◽

Functional Theory ◽

Exchange Time ◽

Exact Exchange ◽

Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3523578 ◽

2011 ◽

Vol 134 (5) ◽

pp. 054111 ◽

Cited By ~ 29

Author(s):

Nuwan De Silva ◽

Federico Zahariev

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Potential Method ◽

Time Dependent ◽

Functional Theory ◽

Effective Fragment Potential ◽

Energy Gradient ◽

Dynamics Simulations ◽

Excited electron dynamics in the interface of 2H-1T hetero-phases of monolayer MoS2: time-dependent density functional theory study

Journal of the Korean Physical Society ◽

10.1007/s40042-021-00176-1 ◽

2021 ◽

Author(s):

Min Choi ◽

Noejung Park

Keyword(s):

Density Functional ◽

Excited Electron ◽

Time Dependent ◽

Electron Dynamics ◽

Density Functional Theory Study ◽

Monolayer Mos2 ◽

Functional Theory ◽