scholarly journals Energy natural orbitals

2021 ◽  
Vol 154 (9) ◽  
pp. 094103
Author(s):  
Kazuo Takatsuka ◽  
Yasuki Arasaki
Keyword(s):  
Natural Orbitals

The Nature of the Two-Electron Chemical Bond. III. Natural Orbitals forH2

1963 ◽  
Vol 35 (3) ◽  
pp. 624-629 ◽  
Author(s):  
Stanley Hagstrom ◽  
Harrison Shull
Keyword(s):  
Chemical Bond ◽  
Natural Orbitals

Eine Approximation der Löwdinschen natürlichen Orbitale für Moleküle mit einer Green-Funktion-Methode

1972 ◽  
Vol 27 (4) ◽  
pp. 545-552 ◽  
Author(s):  
R. Albat
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Mass Operator ◽  
Ground States ◽  
Present Form ◽  
Many Body ◽  
Natural Orbitals ◽  
First Order ◽  
The Many ◽  
Closed Shells

Abstract An Approximation of Löwdin's Natural Orbitals for Molecules with a Green's Function Method The many-body-pertubation theorie of the single-particle Green's function is used to get an approximate first-order density matrix. Slightly modified SCF-orbitals form the basis for the expansion. The mass-operator in Dyson's equation is considered up to second order in the Perturbation. In the present form the method is only applicable to ground states with closed shells. The ground states of the molecules LiH and NH3 serve as examples to demonstrate the usefulness of the directly calculated natural orbitals for application in the C I-method. The natural orbitals give a much better convergence of the C I-expansion than the SCF-orbitals do.

Properties and Uses of Natural Orbitals

1972 ◽  
Vol 44 (3) ◽  
pp. 451-464 ◽  
Author(s):  
ERNEST R. DAVIDSON
Keyword(s):  
Natural Orbitals

NATURAL ORBITALS AND ELECTRON ELASTIC MAGNETIC SCATTERING BY NUCLEI

1996 ◽  
Vol 05 (04) ◽  
pp. 717-724 ◽  
Author(s):  
D.N. KADREV ◽  
A.N. ANTONOV ◽  
M.V. STOITSOV ◽  
S.S. DIMITROVA
Keyword(s):  
Density Fluctuation ◽  
Form Factors ◽  
Wave Functions ◽  
Magnetic Scattering ◽  
Correlation Effects ◽  
Valence Nucleon ◽  
Nucleon System ◽  
Natural Orbitals ◽  
Transverse Form Factor ◽  
Fluctuation Model

Natural orbitals obtained within the coherent density fluctuation model and containing nucleon correlation effects are used to calculate characteristics of the A-nucleon system, such as the electron elastic magnetic scattering form factors. The calculations are performed for nuclei with a doubly-closed core and a valence nucleon in a stretched configuration (j=l+1/2), such as the 17 O and 41 Ca nuclei. It is shown that the calculations of the transverse form factor using natural orbitals improve the agreement with the experimental data in comparison with the case when shell-model single-particle wave functions are used.

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