Article (Published version)  Free access
Other version: http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TFN3TJ5JRM382&_cdi=5231&_orig=browse&_coverDate=01%2F05%...
Highlights
More informations
Title 
KohnSham equations with constrained electron density : an iterative evaluation of the groundstate electron density of interacting molecules 

Authors  
Published in  Chemical Physics Letters. 1996, vol. 248, no. 12, p. 7176  
Abstract  A new method for calculating the ground state electron density of interacting molecules is presented. The supermolecule electron density is obtained using an iterative procedure. At each step the electron density of one molecule is calculated using previously introduced KohnSham equations with constrained electron density. These equations contain terms representing the coupling between constrained and nonconstrained electron densities. The coupling terms also involve a new functional, namely the nonadditive kinetic energy functional that is not present in the original KohnSham method. Its firstprinciples analytical form in not yet known. We examine the analytical form of this functional derived from ThomasFermi theory. The electron density obtained is compared with that calculated using the original KohnSham method applied to the supermolecule. Good agreement has been found for a broad range of electron density overlaps.  
Identifiers  
Full text  
Structures  
Research groups  Groupe Weber Groupe Wesolowski  
Citation (ISO format)  WESOLOWSKI, Tomasz Adam, WEBER, Jacques. KohnSham equations with constrained electron density : an iterative evaluation of the groundstate electron density of interacting molecules. In: Chemical Physics Letters, 1996, vol. 248, n° 12, p. 7176. https://archiveouverte.unige.ch/unige:2831 