TRANSFERABILITY OF LOCAL-DENSITY NORM-CONSERVING PSEUDOPOTENTIALS TO ELECTRON-MOLECULE-COLLISION CALCULATIONS

We present an application of pseudopotentials to ab initio calculations of elastic and electronically inelastic electron-molecule-collision cross sections. We use the Schwinger multichannel method (SMC) implemented with the local-density norm-conserving pseudopotentials of Bachelet, Hammann, and Schluter [Phys. Rev. B 26, 4199 (1982)]. In our procedure, the core electrons and protons axe replaced by the nonlocal but single-particle pseudopotential and the valence electrons are treated in a many-body framework, as in the SMC method. Our calculated integral and differential cross sections are in very good agreement with previous all-electron calculations.