scholarly journals Nonadiabatic electron dynamics in time-dependent density functional theory at the cost of adiabatic local density approximation

2019 ◽  
Vol 100 (24) ◽  
Author(s):  
D. R. Gulevich ◽  
Ya. V. Zhumagulov ◽  
A. Vagov ◽  
V. Perebeinos
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Time Dependent ◽  
Density Approximation ◽  
Electron Dynamics ◽  
Functional Theory ◽  
The Cost ◽  
Dependent Density

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

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 Theory ◽  
Density Functional ◽  
Local Density ◽  
Time Dependent ◽  
Functional Study ◽  
Density Approximation ◽  
Functional Theory ◽  
The Difference ◽  
Multielectron Transfer ◽  
Dependent Density

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.

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

1999 ◽  
Vol 579 ◽  
Author(s):  
Naoto Uimezawa ◽  
Susumu Saito
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Oscillator Strengths ◽  
Time Dependent ◽  
Basis Set ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Gradient Correction ◽  
Dependent Density

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.

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

THE PROBLEM OF THE BAND GAP IN LDA CALCULATIONS

2007 ◽  
Vol 14 (03) ◽  
pp. 481-487 ◽  
Author(s):  
I. N. YAKOVKIN ◽  
P. A. DOWBEN
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Fine Tuning ◽  
Density Approximation ◽  
Functional Theory ◽  
Basic Physics

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of the experimental band structure correct, in particular the band gap in semiconductors and insulators is generally found to be too small when compared with experiment. For experimentalists using commercial packages to calculate the electronic structure of materials, some caution is indicated, as some long-standing problems exist with the local density approximation and density functional theory.

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