A Self-Consistent Procedure for the Linear-Combination-of-Atomic-Orbitals Method: Application to LiF

1972 ◽  
Vol 5 (2) ◽  
pp. 684-697 ◽  
Author(s):  
D. M. Drost ◽  
J. L. Fry
Keyword(s):  
Linear Combination ◽  
Atomic Orbitals ◽  
Self Consistent

Use of a Lowest Intensity 241Am Compton Spectrometer for the Measurement of Directional Compton Profiles of ZnSe

2006 ◽  
Vol 61 (7-8) ◽  
pp. 364-370 ◽  
Author(s):  
Babu Lal Ahuja ◽  
Narayan Lal Heda
Keyword(s):  
Bond Length ◽  
Theoretical Calculations ◽  
The Other ◽  
Energy Bands ◽  
Electron Momentum ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Self Consistent ◽  
Scattering Technique ◽  
Small Disc

In this paper we report on electron momentum densities in ZnSe using Compton scattering technique. For the directional measurements we have employed a newly developed 100 mCi 241Am Compton spectrometer which is based on a small disc source with shortest geometry. For the theoretical calculations we have employed a self-consistent Hartree-Fock linear combination of atomic orbitals (HF-LCAO) approach. It is seen that the anisotropy in the measured Compton profiles is well reproduced by our HF-LCAOcalculation and the other available pseudopotential data. The anisotropy in the Compton profiles is explained in terms of energy bands and bond length. - PACS numbers: 13.60.Fz, 78.70. Ck, 78.70.-g

scholarly journals A pencil-and-paper method for elucidating halide double perovskite band structures

2019 ◽  
Vol 10 (48) ◽  
pp. 11041-11053 ◽  
Author(s):  
Adam H. Slavney ◽  
Bridget A. Connor ◽  
Linn Leppert ◽  
Hemamala I. Karunadasa
Keyword(s):  
Linear Combination ◽  
Electronic Structures ◽  
Double Perovskite ◽  
Band Structures ◽  
Atomic Orbitals ◽  
Pencil And Paper ◽  
Paper Method

Explaining most known double perovskite electronic structures and predicting new ones using Linear Combination of Atomic Orbitals analysis.

Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals

1994 ◽  
Vol 100 (9) ◽  
pp. 6620-6627 ◽  
Author(s):  
Keld L. Bak ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Kenneth Ruud ◽  
Hans Jo/rgen Aa. Jensen
Keyword(s):  
Basis Set ◽  
Set Convergence ◽  
Atomic Orbitals ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

1994 ◽  
Vol 100 (11) ◽  
pp. 8178-8185 ◽  
Author(s):  
Kenneth Ruud ◽  
Trygve Helgaker ◽  
Rika Kobayashi ◽  
Poul Jo/rgensen ◽  
Keld L. Bak ◽  
...  
Keyword(s):  
Atomic Orbitals ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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