A computational scheme for photoelectron diffraction, based on a path-reversal formalism, is developed for crystal surfaces with many atoms per unit cell. We show that the computation may be performed efficiently by simple modification to a computer program developed earlier for low-energy electron diffraction. We show that the results are essentially indistinguishable from those from conventional forward-path calculations. Overall agreement with experimental data from different samples for a MgO(001) surface is also found.

• Received 27 September 2001

DOI:https://doi.org/10.1103/PhysRevB.65.134115