Semi-classical limit of the Levy-Lieb functional in Density Functional Theory

In a recent work, Bindini and De Pascale have introduced a regularization of $N$-particle symmetric probabilities which preserves their one-particle marginals. In this short note, we extend their construction to mixed quantum fermionic states. This enables us to prove the convergence of the Levy-Lieb functional in Density Functional Theory , to the corresponding multi-marginal optimal transport in the semi-classical limit. Our result holds for mixed states of any particle number $N$, with or without spin.Comment: Final version to appear in Comptes rendus de l'Acad{\'e}mie des Sciences, Math{\'e}matique

A family of monotone quantum relative entropies

We study here the elementary properties of the relative entropy \cH(A,B)=\tr[\phi(A)-\phi(B)-\phi'(B)(A-B)] for $\phi$ a convex function and $A,B$ bounded self-adjoint operators. In particular, we prove that this relative entropy is monotone if and only if $\phi'$ is operator monotone. We use this to appropriately define \cH(A,B) in infinite dimension

A Numerical Perspective on Hartree-Fock-Bogoliubov Theory

The method of choice for describing attractive quantum systems is Hartree-Fock-Bogoliubov (HFB) theory. This is a nonlinear model which allows for the description of pairing effects, the main explanation for the superconductivity of certain materials at very low temperature. This paper is the first study of Hartree-Fock-Bogoliubov theory from the point of view of numerical analysis. We start by discussing its proper discretization and then analyze the convergence of the simple fixed point (Roothaan) algorithm. Following works by Canc\`es, Le Bris and Levitt for electrons in atoms and molecules, we show that this algorithm either converges to a solution of the equation, or oscillates between two states, none of them being a solution to the HFB equations. We also adapt the Optimal Damping Algorithm of Canc\`es and Le Bris to the HFB setting and we analyze it. The last part of the paper is devoted to numerical experiments. We consider a purely gravitational system and numerically discover that pairing always occurs. We then examine a simplified model for nucleons, with an effective interaction similar to what is often used in nuclear physics. In both cases we discuss the importance of using a damping algorithm

The Hartree equation for infinitely many particles. II. Dispersion and scattering in 2D

We consider the nonlinear Hartree equation for an interacting gas containing infinitely many particles and we investigate the large-time stability of the stationary states of the form $f(-\Delta)$, describing an homogeneous Fermi gas. Under suitable assumptions on the interaction potential and on the momentum distribution $f$, we prove that the stationary state is asymptotically stable in dimension 2. More precisely, for any initial datum which is a small perturbation of $f(-\Delta)$ in a Schatten space, the system weakly converges to the stationary state for large times

Renormalization of Dirac's Polarized Vacuum

We review recent results on a mean-field model for relativistic electrons in atoms and molecules, which allows to describe at the same time the self-consistent behavior of the polarized Dirac sea. We quickly derive this model from Quantum Electrodynamics and state the existence of solutions, imposing an ultraviolet cut-off $\Lambda$. We then discuss the limit $\Lambda\to\infty$ in detail, by resorting to charge renormalization.Comment: Proceedings of the Conference QMath 11 held in Hradec Kr\'alov\'e (Czechia) in September 201