Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density
Faculty of Sciences. Physics

article

2010
Lancaster, Pa
, 2010

Physics

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

81(2010)
:6
, p. 4-

1094-1622

1050-2947

000279071700001

E

English (eng)

University of Antwerp

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.

https://repository.uantwerpen.be/docman/irua/3135e0/b3e359fd.pdf

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