First-Principles Study on Electron-Induced Excitations of Atomic Layer Deposition Precursors: Inelastic Electron Wave Packet Scattering with Cobalt Tricarbonyl Nitrosyl Co(CO)3NO Using Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c11309 ◽

2021 ◽

Author(s):

Xiaolong Yao ◽

Yeonghun Lee ◽

Davide Ceresoli ◽

Kyeongjae Cho

Keyword(s):

First Principles ◽

Density Functional ◽

Atomic Layer ◽

Time Dependent ◽

Inelastic Electron ◽

Electron Wave ◽

Functional Theory ◽

Electron Wave Packet ◽

Layer Deposition ◽

Dependent Density

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Time-dependent density-functional theory simulation of electron wave-packet scattering with nanoflakes

Physical Review B ◽

10.1103/physrevb.90.035416 ◽

2014 ◽

Vol 90 (3) ◽

Cited By ~ 14

Author(s):

Keisuke Tsubonoya ◽

Chunping Hu ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

Wave Packet ◽

Density Functional ◽

Time Dependent ◽

Electron Wave ◽

Functional Theory ◽

Electron Wave Packet ◽

Dependent Density

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Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

Physical Review B ◽

10.1103/physrevb.91.115431 ◽

2015 ◽

Vol 91 (11) ◽

Cited By ~ 86

Author(s):

M. Kuisma ◽

A. Sakko ◽

T. P. Rossi ◽

A. H. Larsen ◽

J. Enkovaara ◽

...

Keyword(s):

Density Functional Theory ◽

Silver Nanoparticles ◽

First Principles ◽

Localized Surface Plasmon Resonance ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Localized Surface Plasmon ◽

Functional Theory ◽

Dependent Density

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Corrigendum: First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2015.09.029 ◽

2016 ◽

Vol 83 ◽

pp. 511

Author(s):

Sherif A. Tawfik ◽

S.M. El-Sheikh ◽

N.M. Salem

Keyword(s):

Density Functional Theory ◽

Field Emission ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

First Principles Calculation ◽

Functional Theory ◽

Simplified Approach ◽

Dependent Density

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A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00897 ◽

2016 ◽

Vol 13 (1) ◽

pp. 265-273 ◽

Cited By ~ 30

Author(s):

Umberto De Giovannini ◽

Hannes Hübener ◽

Angel Rubio

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Periodic Systems ◽

Functional Theory ◽

Time Resolved ◽

Theory Framework ◽

Dependent Density

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Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory

Physical Review Letters ◽

10.1103/physrevlett.109.153603 ◽

2012 ◽

Vol 109 (15) ◽

Cited By ~ 57

Author(s):

A. Castro ◽

J. Werschnik ◽

E. K. U. Gross

Keyword(s):

Density Functional Theory ◽

Optimal Control ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

Electron Systems ◽

Functional Theory ◽

Dependent Density

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Excitons in two-dimensional atomic layer materials from time-dependent density functional theory: mono-layer and bi-layer hexagonal boron nitride and transition-metal dichalcogenides

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06034k ◽

2020 ◽

Vol 22 (5) ◽

pp. 2908-2916 ◽

Cited By ~ 1

Author(s):

Yasumitsu Suzuki ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional ◽

Hexagonal Boron Nitride ◽

Transition Metal Dichalcogenides ◽

Atomic Layer ◽

Time Dependent ◽

Two Dimensional ◽

Functional Theory ◽

Mono Layer ◽

Metal Dichalcogenides ◽

Dependent Density

Time-dependent density functional theory has been applied to the calculation of absorption spectra for two dimensional atomic layer materials: mono-layer and bi-layer hexagonal boron nitride and mono-layer transition metal dichalcogenides.

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Protein Response Effects on Cofactor Excitation Energies from First Principles: Augmenting Subsystem Time-Dependent Density-Functional Theory with Many-Body Expansion Techniques

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00551 ◽

2021 ◽

Vol 17 (10) ◽

pp. 6105-6121

Author(s):

Linus Scholz ◽

Johannes Neugebauer

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

Many Body ◽

Excitation Energies ◽

Functional Theory ◽

Protein Response ◽

Dependent Density

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First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory

The European Physical Journal B ◽

10.1140/epjb/e2018-90108-7 ◽

2018 ◽

Vol 91 (6) ◽

Cited By ~ 5

Author(s):

Shunsuke A. Sato ◽

Hannes Hübener ◽

Angel Rubio ◽

Umberto De Giovannini

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Electric field amplification of plasmon‐molecule hybrids revealed by first‐principles time dependent density functional theory calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.26021 ◽

2019 ◽

Vol 119 (23) ◽

Cited By ~ 2

Author(s):

Mufasila M. Muhammed ◽

Joicy John ◽

Junais H. Mokkath

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Field Amplification ◽

Dependent Density

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Shapes matter: examining the optical response evolution in stretched aluminium nanoparticles via time-dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07151e ◽

2018 ◽

Vol 20 (1) ◽

pp. 51-55 ◽

Cited By ~ 17

Author(s):

Junais Habeeb Mokkath

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Response ◽

Shape Anisotropy ◽

Time Dependent ◽

Functional Theory ◽

Stretching Process ◽

Dependent Density

Using first-principles time-dependent density functional theory calculations, we investigate the shape-anisotropy effects on the optical response of a spherical aluminium nanoparticle subjected to a stretching process in different directions.

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