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.
Varganov
Sergey A
SA
Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia.
Gilbert
Andrew T B
AT
Deplazes
Evelyne
E
Gill
Peter M W
PM