Developments for Reference--State One--Particle Density--Matrix Theory

Details Developments for Reference--State One--Particle Density--Matrix Theory Developments for Reference--State One--Particle Density--Matrix Theory

2004-02-12

arxiv.org/abs/physics/0402059v1

Physics

Chemical Physics

44 Pages

Scientific paper

Brueckner orbitals, and the density of the Brueckner reference-state, are shown to satify the same cusp condition -- involving the nuclear charges -- as natural- and Hartree--Fock-orbitals. Using the cusp condition, the density of a determinantal state can be used to determine the external potential, if the determinantal state is from either Hartee--Fock or Brueckner-orbital theory, as well as, determinant states obtained by many other formalisms that are defined by a one-body operator, if a portion of the one-body operator -- the portion not associated with the kinetic energy or external potential -- generates a well behaved function when acting on an occupied orbital. Using this relationship involving a determinant and its external potential, a variation of Reference--State One--Particle Density--Matrix Theory (physics/0308056) is formulated, where the trial wavefunctions are universal, in the Kohn-Sham sense, since they do not depend on the external potential. The resulting correlation-energy functionals, are also, universal, except for a relatively small term involving the portion of the expectation value of the external potential with the trial wavefunctions that appears beyond the first order. The same approximate energy functionals that were shown to be valid for the previous v-dependent, Reference--State One--Particle Density--Matrix Theory (physics/0308084), are shown to be valid for the current approach, except that the use of the LYP and Colle--Salvetti functional appear more natural within the current approach, since these functionals are universal ones. And since the BLYP and B3LYP functionals contain the LYP functional, these approaches are also better suited with the current approach.

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