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

Journal of Chemical Physics 123, 194104 - 194107 (2005)

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

A. Holas, N.H. March, A. Rubio

Holas and March [Phys. Rev. A. 51, 2040 (1995)] gave a formally exact theory for the exchange-correlation (xc) force Fxc(r)=–[del]upsilonxc(r) associated with the xc potential upsilonxc(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 <nFxc>=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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http://dx.doi.org/10.1063/1.2114848

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