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Title
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Differential equation for the Dirac single-particle first-order density matrix in terms of the ground-state electron density
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
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Publication
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Lancaster, Pa
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2010
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ISSN
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1094-1622
[online]
1050-2947
[print]
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DOI
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10.1103/PHYSREVA.81.064503
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Volume/pages
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81
:6
(2010)
, p. 4
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ISI
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000279071700001
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Full text (Publisher's DOI)
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Full text (open access)
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