Collision cross sections of N2 by H+ impact at keV energies within time-dependent density-functional theory

2018 ◽  
Vol 97 (3) ◽  
Author(s):  
W. Yu ◽  
C.-Z. Gao ◽  
Y. Zhang ◽  
F. S. Zhang ◽  
R. Hutton ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Collision Cross Sections ◽  
Dependent Density

Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules

2018 ◽  
Vol 14 (10) ◽  
pp. 5324-5338 ◽  
Author(s):  
Bruno Nunes Cabral Tenorio ◽  
Ricardo Rodrigues Oliveira ◽  
Marco Antonio Chaer Nascimento ◽  
Alexandre Braga Rocha
Keyword(s):  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Time Dependent ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Dependent Density

Time-dependent density functional theory description of total photoabsorption cross sections

2018 ◽  
Vol 148 (7) ◽  
pp. 074104 ◽  
Author(s):  
Bruno Nunes Cabral Tenorio ◽  
Marco Antonio Chaer Nascimento ◽  
Alexandre Braga Rocha
Keyword(s):  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

TDDFT APPROACH TO PHOTOABSORPTION IN EVEN-EVEN NUCLEI

2009 ◽  
Vol 24 (11) ◽  
pp. 2159-2167
Author(s):  
TAKASHI NAKATSUKASA ◽  
TSUNENORI INAKURA ◽  
KAZUHIRO YABANA
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Basic Features ◽  
Dependent Density

We describe the principle of the time-dependent density-functional theory (TDDFT), as well as that of the density functional theory for a localized density and for a deformed density profile. The real-time real-space TDDFT is utilized to calculate photoabsorption cross sections for even-even nuclei. Results for prolate and oblate nuclei, 24 Mg and 28 Si , reproduce basic features of experimental data.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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

2019 ◽  
Vol 150 (1) ◽  
pp. 014101 ◽  
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

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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