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Abstract

We calculate the charge-transfer cross sections for the Ne²⁺+ He collision. To this end, we employ Ehrenfest molecular dynamics with time-dependent density-functional theory. The active electrons of the projectile are handled by applying an initial velocity to the Kohn-Sham orbitals via a Galilean boost. The dynamical calculations are performed in an inverse collision framework—the reference frame considers Ne²⁺ to be initially at rest, which ensures numerically converged final-time scattering states. The charge-transfer probabilities are extracted by extending the particle number projection technique to be able to handle the degenerate Ne²⁺ ion. Compared with experimental data available at 10–3000 keV, a fairly good agreement is found for the calculated single- and double-charge transfer cross sections, superior to other theoretical calculations for this Ne²⁺+ He collision. A time-resolved analysis of the charge-transfer probabilities finds that ionization to the continuum also takes place after the charge transfer has occurred. To account for it, the final scattering states should be followed for a long time, approximately 350 fs, until they stabilize.