The Ground State Energy of Heavy Atoms According to Brown and Ravenhall: Absence of Relativistic Effects in Leading Order

It is shown that the ground state energy of heavy atoms is, to leading order, given by the non-relativistic Thomas-Fermi energy. The proof is based on the relativistic Hamiltonian of Brown and Ravenhall which is derived from quantum electrodynamics yielding energy levels correctly up to order $\alpha^2$Ry

The Energy of Heavy Atoms According to Brown and Ravenhall: The Scott Correction

We consider relativistic many-particle operators which - according to Brown and Ravenhall - describe the electronic states of heavy atoms. Their ground state energy is investigated in the limit of large nuclear charge and velocity of light. We show that the leading quasi-classical behavior given by the Thomas-Fermi theory is raised by a subleading correction, the Scott correction. Our result is valid for the maximal range of coupling constants, including the critical one. As a technical tool, a Sobolev-Gagliardo-Nirenberg-type inequality is established for the critical atomic Brown-Ravenhall operator. Moreover, we prove sharp upper and lower bound on the eigenvalues of the hydrogenic Brown-Ravenhall operator up to and including the critical coupling constant.Comment: 42 page

Equivalence of Sobolev norms involving generalized Hardy operators

We consider the fractional Schr\"odinger operator with Hardy potential and critical or subcritical coupling constant. This operator generates a natural scale of homogeneous Sobolev spaces which we compare with the ordinary homogeneous Sobolev spaces. As a byproduct, we obtain generalized and reversed Hardy inequalities for this operator. Our results extend those obtained recently for ordinary (non-fractional) Schr\"odinger operators and have an important application in the treatment of large relativistic atoms.Comment: 16 pages; v2 contains improved results for positive coupling constant

Mueller's Exchange-Correlation Energy in Density-Matrix-Functional Theory

The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in which the square of the density matrix \gamma(X, X') is replaced by the square of \gamma^{1/2}(X, X'). After an extensive introductory discussion of density-matrix-functional theory we show, among other things, that this functional is convex (unlike the HF functional) and that energy minimizing \gamma's have unique densities \rho(x), which is a physically desirable property often absent in HF theory. We show that minimizers exist if N \leq Z, and derive various properties of the minimal energy and the corresponding minimizers. We also give a precise statement about the equation for the orbitals of \gamma, which is more complex than for HF theory. We state some open mathematical questions about the theory together with conjectured solutions.Comment: Latex, 42 pages, 1 figure. Minor error in the proof of Prop. 2 correcte

The Ground State Energy of Heavy Atoms: Relativistic Lowering of the Leading Energy Correction

We describe atoms by a pseudo-relativistic model that has its origin in the work of Chandrasekhar. We prove that the leading energy correction for heavy atoms, the Scott correction, exists. It turns out to be lower than in the non-relativistic description of atoms. Our proof is valid up to and including the critical coupling constant. It is based on a renormalization of the energy whose zero level we adjust to be the ground-state energy of the corresponding non-relativistic problem. This allows us to roll the proof back to results for the Schrödinger operator

Relativistic Strong Scott Conjecture: A Short Proof

We consider heavy neutral atoms of atomic number $Z$ modeled with kinetic energy $(c^2p^2+c^4)^{1/2}-c^2$ used already by Chandrasekhar. We study the behavior of the one-particle ground state density on the length scale $Z^{-1}$ in the limit $Z,c\to\infty$ keeping $Z/c$ fixed. We give a short proof of a recent result by the authors and Barry Simon showing the convergence of the density to the relativistic hydrogenic density on this scale

The Scott conjecture for large Coulomb systems: a review

We review some older and more recent results concerning the energy and particle distribution in ground states of heavy Coulomb systems. The reviewed results are asymptotic in nature: they describe properties of many-particle systems in the limit of a large number of particles. Particular emphasis is put on models that take relativistic kinematics into account. While non-relativistic models are typically rather well understood, this is generally not the case for relativistic ones and leads to a variety of open questions.Comment: 62 page

Scott correction for large atoms and molecules in a self-generated magnetic field

We consider a large neutral molecule with total nuclear charge $Z$ in non-relativistic quantum mechanics with a self-generated classical electromagnetic field. To ensure stability, we assume that Z\al^2\le \kappa_0 for a sufficiently small $\kappa_0$, where \al denotes the fine structure constant. We show that, in the simultaneous limit $Z\to\infty$, \al\to 0 such that \kappa =Z\al^2 is fixed, the ground state energy of the system is given by a two term expansion $c_1Z^{7/3} + c_2(\kappa) Z^2 + o(Z^2)$. The leading term is given by the non-magnetic Thomas-Fermi theory. Our result shows that the magnetic field affects only the second (so-called Scott) term in the expansion