L2L^2 Analysis of the Multi-Configuration Time-Dependent Hartree-Fock Equations

The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent models, e.g. short-in-time well-posedness in the Sobolev space $H^2$ for bounded interactions (C. Lubichand O. Koch} with initial data in $H^2$, in the energy space for Coulomb interactions with initial data in the same space (Trabelsi, Bardos et al.}, as well as global well-posedness under a sufficient condition on the energy of the initial data (Bardos et al.). The present contribution extends the analysis by setting an $L^2$ theory for the MCTDHF for general interactions including the Coulomb case. This kind of results is also the theoretical foundation of ad-hoc methods used in numerical calculation when modification ("regularization") of the density matrix destroys the conservation of energy property, but keeps invariant the mass.Comment: This work was supported by the Viennese Science Foundation (WWTF) via the project "TDDFT" (MA-45), the Austrian Science Foundation (FWF) via the Wissenschaftkolleg "Differential equations" (W17) and the START Project (Y-137-TEC) and the EU funded Marie Curie Early Stage Training Site DEASE (MEST-CT-2005-021122

Properties of nonfreeness: an entropy measure of electron correlation

"Nonfreeness" is the (negative of the) difference between the von Neumann entropies of a given many-fermion state and the free state that has the same 1-particle statistics. It also equals the relative entropy of the two states in question, i.e., it is the entropy of the given state relative to the corresponding free state. The nonfreeness of a pure state is the same as its "particle-hole symmetric correlation entropy", a variant of an established measure of electron correlation. But nonfreeness is also defined for mixed states, and this allows one to compare the nonfreeness of subsystems to the nonfreeness of the whole. Nonfreeness of a part does not exceed that in the whole; nonfreeness is additive over independent subsystems; and nonfreeness is superadditive over subsystems that are independent on the 1-particle level.Comment: 20 pages. Submitted to Phys. Rev.

Wigner Functions versus WKB-Methods in Multivalued Geometrical Optics

We consider the Cauchy-problem for a class of scalar linear dispersive equations with rapidly oscillating initial data. The problem of high-frequency asymptotics of such models is reviewed,in particular we highlight the difficulties in crossing caustics when using (time-dependent) WKB-methods. Using Wigner measures we present an alternative approach to such asymptotic problems. We first discuss the connection of the naive WKB solutions to transport equations of Liouville type (with mono-kinetic solutions) in the prebreaking regime. Further we show that the Wigner measure approach can be used to analyze high-frequency limits in the post-breaking regime, in comparison with the traditional Fourier integral operator method. Finally we present some illustrating examples.Comment: 38 page