Energy surfaces relevant for charge tansfer between singly charged ions and a LiF surface are presented. As such, different avenues of ab initio calculations are explored and limitations that apply to currently feasible methods and system sizes are delineated. One key observation is the failure of the frequently used SCF method to predict the absolute position of the upper valence-band edge, i.e., the work function of the system. This leads asymptotically to a wrong level ordering for the projectile-surface systems and raises doubts as to the use of SCF wave functions as input for a dynamical charge-transfer calculation.
|Journal||Physical Review A - Atomic, Molecular, and Optical Physics|
|State||Published - Sep 2003|