scholarly journals Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals

2000 ◽  
Vol 112 (15) ◽  
pp. 6517-6531 ◽  
Author(s):  
F. Kootstra ◽  
P. L. de Boeij ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Dielectric Response ◽  
Density Functional ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density ◽  
Space Approach

REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME

2009 ◽  
Vol 08 (04) ◽  
pp. 561-574 ◽  
Author(s):  
MICHAEL MUNDT
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
High Harmonic ◽  
External Perturbation ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.

The optical response of nanoclusters under confinement

RSC Advances ◽  
2015 ◽  
Vol 5 (94) ◽  
pp. 77478-77489 ◽  
Author(s):  
Balasaheb J. Nagare
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Optical Response ◽  
Real Space ◽  
Space Time ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

We report the optical properties of metallic and semiconductor nanoclusters with various sizes as a function of confinement using real-space time dependent density functional theory (TDDFT).

Real-space density functional theory and time dependent density functional theory using finite/infinite element methods

2012 ◽  
Vol 183 (12) ◽  
pp. 2581-2588 ◽  
Author(s):  
Alejandro Soba ◽  
Edgar Alejandro Bea ◽  
Guillaume Houzeaux ◽  
Hadrien Calmet ◽  
José María Cela
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
Space Density ◽  
Infinite Element ◽  
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>

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