Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

1998 ◽  
Vol 108 (11) ◽  
pp. 4439-4449 ◽  
Author(s):  
Mark E. Casida ◽  
Christine Jamorski ◽  
Kim C. Casida ◽  
Dennis R. Salahub
Keyword(s):  
Functional Response ◽  
Local Density Approximation ◽  
Density Functional ◽  
Bound States ◽  
Local Density ◽  
Time Dependent ◽  
Density Approximation ◽  
Excitation Energies ◽  
Molecular Excitation ◽  
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.

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