Effective potential in density matrix functional theory
- 8 October 2004
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 121 (14) , 6640-6648
- https://doi.org/10.1063/1.1791571
Abstract
In the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v p of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v p and simple approximations are proposed. A relationship between the effective potential u p of the shape functionequation and the potential v p is established.Keywords
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