Inverse Schrödinger equation and the exact wave function

Abstract

Using the inverse of the Hamiltonian, we introduce the inverse Schrodinger equation ~ISE! that is equivalent to the ordinary Schrodinger equation ~SE!. The ISE has the variational principle and the H-square group of equations as the SE has. When we use a positive Hamiltonian, shifting the energy origin, the inverse energy becomes monotonic and we further have the inverse Ritz variational principle and cross-H-square equations. The concepts of the SE and the ISE are combined to generalize the theory for calculating the exact wave function that is a common eigenfunction of the SE and ISE. The Krylov sequence is extended to include the inverse Hamiltonian, and the complete Krylov sequence is introduced. The iterative configuration interaction ~ICI! theory is generalized to cover both the SE and ISE concepts and four different computational methods of calculating the exact wave function are presented in both analytical and matrix representations. The exact wave-function theory based on the inverse Hamiltonian can be applied to systems that have singularities in the Hamiltonian. The generalized ICI theory is applied to the hydrogen atom, giving the exact solution without any singularity problem.