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On the mapping of time-dependent densities onto potentials in quantum mechanics.

Baer R

Department of Physical Chemistry and the Fritz Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem 91904 Israel.

The mapping of time-dependent densities on potentials in systems of identical quantum mechanical particles is examined. This mapping is of significance ever since Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] established its uniqueness, forming the theoretical basis for time-dependent density functional theory. Beyond uniqueness there are two important issues: existence, often called v-representability, and stability. We show that v-representability for localized densities in turn-on situations is not assured and we give a simple example of nonexistence. As for stability, we discuss an inversion procedure and by computing its Lyapunov exponents we demonstrate that the mapping is unstable with respect to fluctuations in the initial state. We argue that such instabilities will plague any inversion procedure.

Published 5 February 2008 in J Chem Phys, 128(4): 044103.
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