Criterion of Completeness for the Set of Functions Used in Matrix Hartree-Fock and Correlation-Energy Calculations

1971 ◽  
Vol 3 (4) ◽  
pp. 1291-1295 ◽  
Author(s):  
M. Weissmann ◽  
V. V. Tolmachev
2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.


1988 ◽  
Vol 92 (4) ◽  
pp. 921-924 ◽  
Author(s):  
Renato Colle ◽  
Alessandro Fortunelli ◽  
Oriano Salvetti

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