Differential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory.
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.
Holas
A
A
Institute of Physical Chemistry, Polish Academy of Sciences, 44/52 Kasprzaka, 01-224 Warsaw, Poland. holas@ichf.edu.pl
March
N H
NH
Rubio
Angel
A
D000042:Absorption; D002627:Chemistry, Physical / Q000379:methods*; D004583:Electrons; D007700:Kinetics; D015233:Models, Statistical; D008962:Models, Theoretical; D011506:Proteins / Q000737:chemistry*; D012107:Research Design; D055672:Static Electricity; D013314:Stress, Mechanical
D011506:Proteins