Excitation Spectra in the Time-Dependent Density-Functional Theory with Gradient Correction

Density Functional ◽

Local Density ◽

Oscillator Strengths ◽

Time Dependent ◽

Basis Set ◽

Excitation Spectra ◽

Functional Theory ◽

Gradient Correction ◽

ABSTRACTWe study tile optical absorption spectra of Na clusters using the time-dependent density-functional theory with gradient correction. A jellium-sphere background model, which is free from basis-set incompleteness error and is suitable for the comparison of various theoretical methods, is adopted. For energies of surface-plasinon excitations governing profiles of photoabsorption spectra with huge oscillator strengths., the gradient correction by van Leeiiwen and Baerends with correct asymptotic behavior of the effective potential is found to show considerable improvement over the time-dependent local-density approximation.

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

10.26434/chemrxiv.9912860 ◽

2019 ◽

Author(s):

Kamal Batra ◽

Stefan Zahn ◽

Thomas Heine

Keyword(s):

Density Functional ◽

Large Scale ◽

Absolute Error ◽

Time Dependent ◽

Basis Set ◽

Basis Sets ◽

Functional Theory ◽

Framework Materials ◽

<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>

Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys

Physical Review B ◽

10.1103/physrevb.96.085202 ◽

2017 ◽

Vol 96 (8) ◽

Cited By ~ 6

Author(s):

Zhenhua Ning ◽

Ching-Tarng Liang ◽

Yia-Chung Chang

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Ternary Alloys ◽

Time Dependent ◽

Excitation Spectra ◽

Functional Theory ◽

Hybrid MPI and OpenMP parallel implementation of large-scale linear-response time-dependent density functional theory with plane-wave basis set

Electronic Structure ◽

10.1088/2516-1075/abfd1f ◽

2021 ◽

Author(s):

Lingyun Wan ◽

Xiaofeng Liu ◽

Jie Liu ◽

Xinming Qin ◽

Wei Hu ◽

...

Keyword(s):

Plane Wave ◽

Linear Response ◽

Density Functional ◽

Large Scale ◽

Parallel Implementation ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

Excitation spectra of cubic perovskite titanates

Communications in Physics ◽

10.15625/0868-3166/16343 ◽

2021 ◽

Vol 32 ◽

Author(s):

Hieu Nguyen-Truong

Keyword(s):

Local Field ◽

Density Functional ◽

Theoretical Calculations ◽

Plasmon Mode ◽

Time Dependent ◽

Excitation Spectra ◽

Functional Theory ◽

Field Effects ◽

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.

TIME-DEPENDENT DENSITY FUNCTIONAL STUDY OF MULTIELECTRON TRANSFER IN Cq+–Na4 COLLISIONS

International Journal of Modern Physics B ◽

10.1142/s0217979210056840 ◽

2010 ◽

Vol 24 (24) ◽

pp. 4811-4820

Author(s):

Y. P. ZHANG ◽

F. S. ZHANG ◽

Y. GAO ◽

H. W. CHANG ◽

G. Q. XIAO

Keyword(s):

Density Functional ◽

Local Density ◽

Time Dependent ◽

Functional Study ◽

Density Approximation ◽

Functional Theory ◽

The Difference ◽

Multielectron Transfer ◽

The process of multielectron transfer from a Na 4 cluster induced by highly charged C 6+, C 4+, C 2+ and C + ions is studied using the method of time-dependent density functional theory within the local density approximation combined with the use of pseudopotential. The evolution of dipole moment changes and emitted electrons in Na 4 is obtained and the time-dependent probabilities with various charges are deduced. It is shown that the Na 4 cluster is strongly ionized by C 6+ and that the number of emitted electrons per atom of Na 4 is larger than that of Na 2 under the same condition. One can find that the detailed information of the emitted electrons from Na 4 is different from the same from Na 2, which is possibly related to the difference in structure between the two clusters.