Variational Rmatrix methods for manyelectron systems: Unified relativistic theory
Abstract
We use a formalism of integral operators to present a unified approach to variational Rmatrix methods for manyelectron systems described by the Dirac Hamiltonian. Variational principles for eigenvalues and matrix elements of manyelectron integral operators B^{(+/)}(E) and R^{(+/)}(E), which are the central objects in the approach, are listed. The RayleighRitz linear trial functions are used in these principles, yielding secondorder variational estimates of eigenvalues, matrix elements, and kernels of these operators. A multiconfiguration DiracHartreeFock approach to the relativistic Rmatrix method is proposed.
 Publication:

Physical Review A
 Pub Date:
 June 2001
 DOI:
 10.1103/PhysRevA.63.062704
 Bibcode:
 2001PhRvA..63f2704S
 Keywords:

 34.10.+x;
 31.15.p;
 General theories and models of atomic and molecular collisions and interactions;
 Calculations and mathematical techniques in atomic and molecular physics