A relativistic time-dependent density functional study of the excited states of the mercury dimer

2014 ◽  
Vol 140 (2) ◽  
pp. 024304 ◽  
Author(s):  
Ossama Kullie
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Study ◽  
Density Functional Study ◽  
Relativistic Time ◽  
Dependent Density

(Invited) Excited States of Atoms Encapsulated in the C60 Cage: A Spin-Polarized Time-Dependent Density-Functional Study

2020 ◽  
Vol MA2020-01 (9) ◽  
pp. 810-810
Author(s):  
Susumu Saito ◽  
Haruki Torii ◽  
Masayuki Toyoda ◽  
Tomonori Wakabayashi ◽  
Yasuyuki Kanai ◽  
...  
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Study ◽  
Density Functional Study ◽  
Spin Polarized ◽  
Dependent Density

scholarly journals Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

2012 ◽  
Vol 2012 ◽  
pp. 1-16 ◽  
Author(s):  
Ossama Kullie
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Comparable Result ◽  
Time Dependent ◽  
Functional Study ◽  
Functional Theory ◽  
Relativistic Time ◽  
Experimental Values ◽  
Comparison Of The Results ◽  
Dependent Density

I present a time-dependent density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn2, analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available. The results are very encouraging, especially for the lowest excited states of this dimer. However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained. A comparable result is obtained from PBE0 functional. Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn2.

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