Time-dependent density functional calculation of e-H scattering.

Phys Rev Lett

Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, New Jersey 08854-8087, USA.

Published: July 2007

Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H- ion is placed in a spherical box, its discrete spectrum found, and phase shifts deduced. Exact exchange yields an excellent approximation to the ground-state Kohn-Sham potential, while the adiabatic local density approximation yields good singlet and triplet phase shifts.

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http://dx.doi.org/10.1103/PhysRevLett.99.043005DOI Listing

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