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APS » Journals » Phys. Rev. Lett. » Volume 99 » Issue 4
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Phys. Rev. Lett. 99, 043005 (2007) [4 pages]

Time-Dependent Density Functional Calculation of e-H Scattering

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Meta van Faassen1, Adam Wasserman2, Eberhard Engel3, Fan Zhang1, and Kieron Burke4
1Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, New Jersey 08854-8087, USA
2Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge Massachusetts 02138, USA
3Center for Scientific Computing, JW Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, D-60438 Frankfurt/Main, Germany
4Department of Chemistry, University of California, Irvine, California 92697, USA

Received 20 April 2007; published 26 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.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.99.043005
DOI:
10.1103/PhysRevLett.99.043005
PACS:
31.15.Ew, 31.10.+z, 31.25.Jf, 34.80.Bm
 
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