A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Franco P. Bonafé; Bálint Aradi; Ben Hourahine; Carlos R. Medrano; Federico J. Hernández; Thomas Frauenheim; Cristián G. Sánchez

doi:10.1021/acs.jctc.9b01217

A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01217 ◽

2020 ◽

Vol 16 (7) ◽

pp. 4454-4469

Author(s):

Franco P. Bonafé ◽

Bálint Aradi ◽

Ben Hourahine ◽

Carlos R. Medrano ◽

Federico J. Hernández ◽

...

Keyword(s):

Excited State ◽

Real Time ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Nuclear Dynamics ◽

Pump Probe ◽

State Electron ◽

Probe Spectroscopy ◽

Dependent Density

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Excited-state properties of a blue luminescent covalent organic framework by the time-dependent density-functional tight-binding method

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.12.010 ◽

2014 ◽

Vol 1030 ◽

pp. 17-24 ◽

Cited By ~ 14

Author(s):

Guo-Hong Fan ◽

Xing Li ◽

Jian-Yong Liu ◽

Guo-Zhong He

Keyword(s):

Excited State ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Covalent Organic Framework ◽

Tight Binding Method ◽

Dependent Density ◽

Organic Framework

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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):

Density Functional Theory ◽

Excited State ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

Local Basis ◽

Dynamics Simulations ◽

Dependent Density

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Excited State Relaxation Dynamics of Silicon Nanosheets using Time-dependent Density Functional Tight Binding Theory

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/758/1/012094 ◽

2020 ◽

Vol 758 ◽

pp. 012094

Author(s):

M Y Wang ◽

Q Wu

Keyword(s):

Excited State ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Binding Theory ◽

Relaxation Dynamics ◽

Dependent Density

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Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589]

Journal of Computational Chemistry ◽

10.1002/jcc.22916 ◽

2011 ◽

Vol 33 (5) ◽

pp. 593-593 ◽

Cited By ~ 2

Author(s):

D. Heringer ◽

T. A. Niehaus ◽

M. Wanko ◽

Th. Frauenheim

Keyword(s):

Excited State ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Tight Binding Method ◽

Dependent Density

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Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

10.33774/chemrxiv-2021-lh8jp ◽

2021 ◽

Author(s):

Sharma Yamijala ◽

Ravindra Shinde ◽

Kota Hanasaki ◽

Zulfikhar Ali ◽

Bryan Wong

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Excited State Absorption from Real-Time Time-Dependent Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00473 ◽

2015 ◽

Vol 11 (9) ◽

pp. 4294-4303 ◽

Cited By ~ 46

Author(s):

Sean A. Fischer ◽

Christopher J. Cramer ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Real Time ◽

Density Functional ◽

Excited State Absorption ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.6b00282 ◽

2016 ◽

Vol 7 (7) ◽

pp. 1387-1391 ◽

Cited By ~ 15

Author(s):

Sean A. Fischer ◽

Christopher J. Cramer ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Real Time ◽

Density Functional ◽

Excited State Absorption ◽

Optical Limiting ◽

Time Dependent ◽

Zinc Phthalocyanine ◽

Functional Theory ◽

Dependent Density

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Application of the Real-Time Time-Dependent Density Functional Theory to Excited-State Dynamics of Molecules and 2D Materials

Journal of the Physical Society of Japan ◽

10.7566/jpsj.87.041016 ◽

2018 ◽

Vol 87 (4) ◽

pp. 041016 ◽

Cited By ~ 5

Author(s):

Yoshiyuki Miyamoto ◽

Angel Rubio

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Real Time ◽

Density Functional ◽

2D Materials ◽

Time Dependent ◽

Functional Theory ◽

Excited State Dynamics ◽

The Real ◽

Dependent Density

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Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01214 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1719-1727 ◽

Cited By ~ 6

Author(s):

Nana Komoto ◽

Takeshi Yoshikawa ◽

Junichi Ono ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Excited State ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Time Dependent ◽

Divide And Conquer ◽

Tight Binding Method ◽

Dependent Density

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GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding

Journal of Computational Chemistry ◽

10.1002/jcc.26053 ◽

2019 ◽

Vol 40 (31) ◽

pp. 2778-2786 ◽

Cited By ~ 5

Author(s):

Takeshi Yoshikawa ◽

Nana Komoto ◽

Yoshifumi Nishimura ◽

Hiromi Nakai

Keyword(s):

Excited State ◽

Density Functional ◽

Large Scale ◽

Tight Binding ◽

Time Dependent ◽

Divide And Conquer ◽

Simulation Based ◽

Dependent Density

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