Resolutions of the Coulomb operator.
We discuss a generalization of the resolution of the identity by considering one-body resolutions of two-body operators, with particular emphasis on the Coulomb operator. We introduce a set of functions that are orthonormal with respect to 1r(12) and propose that the resulting "resolution of the Coulomb operator," r(12) (-1)=mid R:phi(i)phi(i)mid R:, may be useful for the treatment of large systems due to the separation of two-body interactions. We validate our approach by using it to compute the Coulomb energy of large systems of point charges.
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.
Sergey A
SA
Varganov
Andrew T B
AT
Gilbert
Evelyne
E
Deplazes
Peter M W
PM
Gill