Title 



Density matrix forcebalance equation applied to He, Be, and Ne atoms and to almostspherical methanelike molecules
 
Author 



 
Abstract 



Holas and March (Phys Rev A 1995, 51, 2040) expressed the force delV(xc)(r) associated with the exchange correlation potential Vxc(r) of density functional theory in terms of loworder density matrices. Their result utilizes a manyelectron force balance equation for delV(xc)(r), where Vext(r) denotes the external potential. Here, insight is sought into this forcebalance equation by using both HartreeFock results and correlated electron calculations. Examples of twoelectron systems, including the exactly solvable model Hookean atom, are first set out, followed by treatments of the Be and Ne atoms. As a final, molecular, example, methanelike systems are also more briefly studied, but now restricted solely to the HartreeFock level of approximation. (C) 2003 Wiley Periodicals, Inc.   
Language 



English
 
Source (journal) 



International journal of quantum chemistry.  New York, N.Y.  
Publication 



New York, N.Y. : 2004
 
ISSN 



00207608
 
Volume/pages 



100:2(2004), p. 155165
 
ISI 



000224074800011
 
Full text (Publisher's DOI) 


  
Full text (publisher's version  intranet only) 


  
