Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416976 | Journal of Molecular Structure: THEOCHEM | 2009 | 8 Pages |
Abstract
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We propose an extension of TDDFT to phase-space densities, discuss some formal aspects of such a “phase-space density functional theory” and explain why it could ameliorate the problems in both cases. For each problem, a two-electron model system is exactly numerically solved and analysed in phase-space via the Wigner function distribution.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
A.K. Rajam, Paul Hessler, Christian Gaun, Neepa T. Maitra,