Calculation of resonance energies and widths using the complex absorbing potential method

Abstract

The spectral properties of Hamilton operators perturbed by a complex absorbing potential (CAP) are studied. For a wide class of CAPS proper eigenvalues of the perturbed Hamilton operator converge to Siegert resonance eigenvalues of the unperturbed Hamiltonian with decreasing CAP strength. The errors in the calculation of complex resonance energies caused by the additional CAP and by finite basis set representation are examined. In order to minimize these errors a scheme of approximations is provided. The application of this method allows for the use of real L2 basis sets. The feasibility and accuracy of the proposed method is demonstrated by calculations of resonance energies of a model potential and of the 2 Pi g shape resonance of N2.