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

1997 ◽  
pp. 177-181
Author(s):  
G. Durand ◽  
P. Duplàa ◽  
F. Spiegelmann
Keyword(s):  
Electronic Structure ◽  
Alkali Halides ◽  
Rare Gases ◽  
Pseudopotential Approach

Pseudopotential approach to the band structure of alkali halides

1972 ◽  
Vol 8 (1) ◽  
pp. 193-222 ◽  
Author(s):  
F. Bassani ◽  
E. S. Giuliano
Keyword(s):  
Band Structure ◽  
Alkali Halides ◽  
Pseudopotential Approach

Crystal excitation: survey of many-electron Hartree-Fock calculations of self-trapped excitons in insulating crystals

1992 ◽  
Vol 341 (1661) ◽  
pp. 221-231 ◽  
Keyword(s):  
Electronic Structure ◽  
Alkali Halides ◽  
Oxide Materials ◽  
Theoretical Methods ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Quantum Cluster ◽  
Similarities And Differences

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.

Tight-binding calculations of electronic structure and resistivity of liquid and amorphous metals

1997 ◽  
Vol 491 ◽  
Author(s):  
S. K. Bose
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Linear Combination ◽  
Tight Binding ◽  
Amorphous Metals ◽  
Recursion Method ◽  
Sources Of Error ◽  
Pseudopotential Approach ◽  
Structure Of Liquid

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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