Application of the many‐body Green's function formalism to the lithium atom

1973 ◽  
Vol 58 (5) ◽  
pp. 2148-2152 ◽  
Author(s):  
William P. Reinhardt ◽  
Jeffrey B. Smith
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Lithium Atom ◽  
Many Body ◽  
Function Formalism ◽  
The Many ◽  
Green's Function Formalism

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.

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