Uniqueness of the iterative solution of the optimized effective potential equation.
The optimized effective potential (OEP) equation can be used in a numerically efficient self-consistent form to solve for the density functional exchange and correlation potentials, as shown in a recent paper of Kummel and Perdew [Phys. Rev. Lett. 90, 43004 (2003)]. The uniqueness of an iterative solution of the OEP equation has not yet been adequately addressed. In this paper, it is shown that no nonconstant multiplicative potentials that can contaminate an iterative solution of the OEP equation exist and, hence, that formally the exact exchange-correlation potential determined form of the OEP equation is unique to within a constant.
Joubert
D P
DP
School of Physics, University of the Witwatersrand, P.O. Wits, 2050 Johannesburg, South Africa. joubertd@phsics.wits.ac.za