Title
Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Volume/pages
81(2010) :6 , p. 4-
ISSN
1094-1622
1050-2947
ISI
000279071700001
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The March-Suhai (MS) partial differential equation for the Dirac density matrix γs ( r , r ), proved for oneand two-level occupancies, involves both the ground-state density n( r ), with its low-order 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 one-body potential of density-functional 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 MS-type differential equation.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/3135e0/b3e359fd.pdf
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