Approximate calculation of electronic structure of complex molecules by method of linear combination of valence orbitals of fragments

1984 ◽  
Vol 25 (3) ◽  
pp. 343-351 ◽  
Author(s):  
O. V. Sizova ◽  
V. I. Baranovskii ◽  
G. B. Perminova ◽  
N. V. Ivanova
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Approximate Calculation ◽  
Complex Molecules

A semiempirical linear combination of molecular orbitals method for calculating the electronic structure of complex molecules

1984 ◽  
Vol 24 (5) ◽  
pp. 665-671
Author(s):  
O. V. Sizova ◽  
V. I. Baranovskii ◽  
G. B. Perminova ◽  
N. V. Ivanova
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Molecular Orbitals ◽  
Complex Molecules

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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