It is demonstrated that Coulombic infinities of both nuclear–electron and electron–electron type can be eliminated through a transformation of the Hamiltonian. The transformed Hamiltonian is no longer self-adjoint and will contain three-particle interactions. The new pair interaction, depending only on the interparticle distance, can be chosen almost at will, however. If the new pair-potential terms are chosen to not contain an infinity, the corresponding right-hand wave function no longer contains a cusp, and we expect this feature to help improve the convergence of ab initio quantum chemical calculations with respect to the one-particle basis set. We limit ourselves to an exposition of the idea, illustrated with some examples for the Hydrogen atom.
No takes yet. Share an insight, caveat, or question.
Nooijen et al. (1998) studied this question.
Synapse has enriched 4 closely related papers on similar clinical questions. Consider them for comparative context: