Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory.

نویسندگان

  • A Holas
  • N H March
  • Angel Rubio
چکیده

Holas and March [Phys. Rev. A. 51, 2040 (1995)] gave a formally exact theory for the exchange-correlation (xc) force F(xc)(r)= -inverted Deltaupsilon(xc)(r) associated with the xc potential upsilon(xc)(r) of the density-functional theory in terms of low-order density matrices. This is shown in the present study to lead, rather directly, to the determination of a sum rule nF(xc)=0 relating the xc force with the ground-state density n(r). Some connection is also made with an earlier result relating to the external potential by Levy and Perdew [Phys. Rev. A. 32, 2010 (1985)] and with the quite recent study of Joubert [J. Chem. Phys. 119, 1916 (2003)] relating to the separation of the exchange and correlation contributions.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 123 19  شماره 

صفحات  -

تاریخ انتشار 2005