Pseudopotential approach of the electronic structure in clusters: application to Alkali Halides and Rare Gases

Author(s):  
G. Durand ◽  
P. Duplàa ◽  
F. Spiegelmann
1972 ◽  
Vol 8 (1) ◽  
pp. 193-222 ◽  
Author(s):  
F. Bassani ◽  
E. S. Giuliano

To model successfully the diversity of electronic structure exhibited by excitons in alkali halides and in oxide materials, it is necessary to use a variety or combination of theoretical methods. In this review we restrict our discussion to the results of embedded quantum cluster calculations. By considering the results of such studies, it is possible to recognize the general similarities and differences in detail between the various exciton models in these materials.


1997 ◽  
Vol 491 ◽  
Author(s):  
S. K. Bose

ABSTRACTWe discuss various aspects of calculating the electronic structure of liquid and amorphous metals using the recursion method and the tight-binding linear muffin-tin orbitals (TB-LMTO) basis. Resistivity calculations for such systems based on the Kubo-Greenwood formula and the TB-LMTO-recursion method are presented and compared with similar calculations based on the linear combination of atomic and atomic-like orbitals (LCAO) and the chemical pseudopotential approach. Results for amorphous Fe and Co and liquid Hg, Pd, and some 3d transition metals are presented. Sources of error in the calculation and ways to improve upon the present calculations are discussed.


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