Title 



Differential equation for the Dirac singleparticle firstorder density matrix in terms of the groundstate electron density
 
Author 



 
Abstract 



The MarchSuhai (MS) partial differential equation for the Dirac density matrix γs ( r , r ), proved for oneand twolevel occupancies, involves both the groundstate density n( r ), with its loworder derivatives, and the positive definite kinetic energy density ts ( r ). Here, we examine the relation between the equation of motion for γs ( r , r ), with input now being the onebody potential of densityfunctional theory, and the MS equation. The important link is the differential virial theorem, which can be used to remove ts ( r ) from the MS differential equation. For multiple occupancy, the Pauli potential enters in an important manner. In one dimension, however, the appearance of the Pauli potential can be avoided, obtaining a necessary condition for γs (x,x ) to satisfy for arbitrary level occupancy, in the form of a MStype differential equation.   
Language 



English
 
Source (journal) 



Physical review : A : atomic, molecular and optical physics.  Lancaster, Pa, 1990  2015  
Publication 



Lancaster, Pa : 2010
 
ISSN 



10941622 [online]
10502947 [print]
 
Volume/pages 



81:6(2010), p. 4
 
ISI 



000279071700001
 
Full text (Publisher's DOI) 


  
Full text (open access) 


  
