Localized atomic orbitals for atoms in molecules. II. Diatomic molecules

1980 ◽  
Vol 73 (4) ◽  
pp. 1789-1804 ◽  
Author(s):  
Keith H. Aufderheide ◽  
Alice Chung‐Phillips
Keyword(s):  
Diatomic Molecules ◽  
Atoms In Molecules ◽  
Atomic Orbitals

Localized atomic orbitals for atoms in molecules. III. Polyatomic molecules

1982 ◽  
Vol 76 (4) ◽  
pp. 1885-1896 ◽  
Author(s):  
Keith H. Aufderheide ◽  
Alice Chung‐Phillips
Keyword(s):  
Polyatomic Molecules ◽  
Atoms In Molecules ◽  
Atomic Orbitals

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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