Second order semiclassics with self-generated magnetic fields

We consider the semiclassical asymptotics of the sum of negative eigenvalues of the three-dimensional Pauli operator with an external potential and a self-generated magnetic field $B$. We also add the field energy $\beta \int B^2$ and we minimize over all magnetic fields. The parameter $\beta$ effectively determines the strength of the field. We consider the weak field regime with $\beta h^{2}\ge {const}>0$, where $h$ is the semiclassical parameter. For smooth potentials we prove that the semiclassical asymptotics of the total energy is given by the non-magnetic Weyl term to leading order with an error bound that is smaller by a factor h^{1+\e}, i.e. the subleading term vanishes. However, for potentials with a Coulomb singularity the subleading term does not vanish due to the non-semiclassical effect of the singularity. Combined with a multiscale technique, this refined estimate is used in the companion paper \cite{EFS3} to prove the second order Scott correction to the ground state energy of large atoms and molecules.Comment: Small typos corrected on Sep 24, 201

Gradient corrections for semiclassical theories of atoms in strong magnetic fields

This paper is divided into two parts. In the first one the von Weizs\"acker term is introduced to the Magnetic TF theory and the resulting MTFW functional is mathematically analyzed. In particular, it is shown that the von Weizs\"acker term produces the Scott correction up to magnetic fields of order $B \ll Z^2$, in accordance with a result of V. Ivrii on the quantum mechanical ground state energy. The second part is dedicated to gradient corrections for semiclassical theories of atoms restricted to electrons in the lowest Landau band. We consider modifications of the Thomas-Fermi theory for strong magnetic fields (STF), i.e. for $B \ll Z^3$. The main modification consists in replacing the integration over the variables perpendicular to the field by an expansion in angular momentum eigenfunctions in the lowest Landau band. This leads to a functional (DSTF) depending on a sequence of one-dimensional densities. For a one-dimensional Fermi gas the analogue of a Weizs\"acker correction has a negative sign and we discuss the corresponding modification of the DSTF functional.Comment: Latex2e, 36 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

Random Matrix Theory and Entanglement in Quantum Spin Chains

We compute the entropy of entanglement in the ground states of a general class of quantum spin-chain Hamiltonians - those that are related to quadratic forms of Fermi operators - between the first N spins and the rest of the system in the limit of infinite total chain length. We show that the entropy can be expressed in terms of averages over the classical compact groups and establish an explicit correspondence between the symmetries of a given Hamiltonian and those characterizing the Haar measure of the associated group. These averages are either Toeplitz determinants or determinants of combinations of Toeplitz and Hankel matrices. Recent generalizations of the Fisher-Hartwig conjecture are used to compute the leading order asymptotics of the entropy as N --> infinity . This is shown to grow logarithmically with N. The constant of proportionality is determined explicitly, as is the next (constant) term in the asymptotic expansion. The logarithmic growth of the entropy was previously predicted on the basis of numerical computations and conformal-field-theoretic calculations. In these calculations the constant of proportionality was determined in terms of the central charge of the Virasoro algebra. Our results therefore lead to an explicit formula for this charge. We also show that the entropy is related to solutions of ordinary differential equations of Painlev\'e type. In some cases these solutions can be evaluated to all orders using recurrence relations.Comment: 39 pages, 1 table, no figures. Revised version: minor correction

A new approach to the modelling of local defects in crystals: the reduced Hartree-Fock case

This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obtained as a minimizer of some periodic problem, as was shown by Catto, Le Bris and Lions. We also prove some of its properties which were not mentioned before. Then, we define and study in details a nonlinear model for the electrons of the crystal in the presence of a defect. We use formal analogies between the Fermi sea of a perturbed crystal and the Dirac sea in Quantum Electrodynamics in the presence of an external electrostatic field. The latter was recently studied by Hainzl, Lewin, S\'er\'e and Solovej, based on ideas from Chaix and Iracane. This enables us to define the ground state of the self-consistent Fermi sea in the presence of a defect. We end the paper by proving that our model is in fact the thermodynamic limit of the so-called supercell model, widely used in numerical simulations.Comment: Final version, to appear in Comm. Math. Phy

Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms

In this paper we study the problem of uniqueness of solutions to the Hartree and Hartree-Fock equations of atoms. We show, for example, that the Hartree-Fock ground state of a closed shell atom is unique provided the atomic number $Z$ is sufficiently large compared to the number $N$ of electrons. More specifically, a two-electron atom with atomic number $Z\geq 35$ has a unique Hartree-Fock ground state given by two orbitals with opposite spins and identical spatial wave functions. This statement is wrong for some $Z>1$, which exhibits a phase segregation.Comment: 18 page

The XY model on the one-dimensional superlattice: static properties

The XY model (s=1/2) on the one-dimensional alternating superlattice (closed chain) is solved exactly by using a generalized Jordan-Wigner transformation and the Green function method. Closed expressions are obtained for the excitation spectrum, the internal energy, the specific heat, the average magnetization per site, the static transverse susceptibility and the two-spin correlation function in the field direction at arbitrary temperature. At T=0 it is shown that the system presents multiple second order phase transitions induced by the transverse field, which are associated to the zero energy mode with wave number equal to 0 or $\pi$. It is also shown that the average magnetization as a function of the field presents, alternately, regions of plateaux (disordered phases) and regions of variable magnetization (ordered phases). The static correlation function presents an oscillating behaviour in the ordered phase and its period goes to infinity at the critical point.Comment: 16 pages, 16 figure

The Second Order Upper Bound for the Ground Energy of a Bose Gas

Consider $N$ bosons in a finite box $\Lambda= [0,L]^3\subset \mathbf R^3$ interacting via a two-body smooth repulsive short range potential. We construct a variational state which gives the following upper bound on the ground state energy per particle $$\bar\lim_{\rho\to0} \bar \lim_{L \to \infty, N/L^3 \to \rho} (\frac{e_0(\rho)- 4 \pi a \rho}{(4 \pi a)^{5/2}(\rho)^{3/2}})\leq \frac{16}{15\pi^2},$$ where $a$ is the scattering length of the potential. Previously, an upper bound of the form $C 16/15\pi^2$ for some constant $C > 1$ was obtained in \cite{ESY}. Our result proves the upper bound of the the prediction by Lee-Yang \cite{LYang} and Lee-Huang-Yang \cite{LHY}.Comment: 62 pages, no figure

The excitation spectrum for weakly interacting bosons in a trap

We investigate the low-energy excitation spectrum of a Bose gas confined in a trap, with weak long-range repulsive interactions. In particular, we prove that the spectrum can be described in terms of the eigenvalues of an effective one-particle operator, as predicted by the Bogoliubov approximation.Comment: LaTeX, 32 page

Entanglement entropy in quantum spin chains with finite range interaction

We study the entropy of entanglement of the ground state in a wide family of one-dimensional quantum spin chains whose interaction is of finite range and translation invariant. Such systems can be thought of as generalizations of the XY model. The chain is divided in two parts: one containing the first consecutive L spins; the second the remaining ones. In this setting the entropy of entanglement is the von Neumann entropy of either part. At the core of our computation is the explicit evaluation of the leading order term as L tends to infinity of the determinant of a block-Toeplitz matrix whose symbol belongs to a general class of 2 x 2 matrix functions. The asymptotics of such determinant is computed in terms of multi-dimensional theta-functions associated to a hyperelliptic curve of genus g >= 1, which enter into the solution of a Riemann-Hilbert problem. Phase transitions for thes systems are characterized by the branch points of the hyperelliptic curve approaching the unit circle. In these circumstances the entropy diverges logarithmically. We also recover, as particular cases, the formulae for the entropy discovered by Jin and Korepin (2004) for the XX model and Its, Jin and Korepin (2005,2006) for the XY model.Comment: 75 pages, 10 figures. Revised version with minor correction