ABSTRACT. The ground state energy of an atom of nuclear charge $Ze$ and in a magnetic field $B$ is evaluated exactly in the asymptotic regime $Z\to\infty$.We show rigorously that there are 5 regions as $Z\to\infty$: $B\ll Z^{4/3}$, $B\approx Z^{4/3}$, $Z^{4/3}\ll B\ll Z^3$, $B\approx Z^3$, $B\gg Z^3$. Different regions have different physics and different asymptotic theories. Regions 1,2,3,5 are described exactly by a simple density functional theory, but only in regions 1,2,3 is it of the semiclassical Thomas-Fermi form. Region 4 cannot be described exactly by any simple density functional theory; surprisingly, it can be described by a simple {\it density matrix} functional theory.
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ABSTRACT. The ground state energy of an atom of nuclear charge $Ze$ in a magnetic field $B$ is evaluated exactly to leading order as $Z\to\infty$. In this and a companion work [28] we show that there are 5 regions as $Z\to\infty$: $B\ll Z^{4/3}$, $B\sim Z^{4/3}$, $Z^{4/3}\ll B\ll Z^3$, $B\sim Z^3$, $B\gg Z^3$. Regions 1,2,3,4 (and conceivably 5) are relevant for neutron stars. Different regions have different physics and different asymptotic theories. Regions 1,2,3 are described by a simple density functional theory of the semiclassical Thomas-Fermi form. Here we concentrate mainly on regions 4,5 which cannot be so described, although 3,4,5 have the common feature (as shown here) that essentially all electrons are in the lowest Landau band. Region 5 does have, however, a simple non-classical density functional theory (which can be solved exactly). Region 4 does not, but, surprisingly it can be described by a novel density {\it matrix } functional theory!
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ABSTRACT. Hartree-Fock theory is supposed to yield a picture of atomic shells which may or may not be filled according to the atom's position in the periodic table. We prove that shells are always completely filled in an exact Hartree-Fock calculation. Our theorem generalizes to any system having a two-body interaction that, like the Coulomb potential, is repulsive.
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ABSTRACT. The familiar unrestricted Hartree-Fock variational principle is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn provide a convenient formulation of a generalized Hartree-Fock variational principle, which includes the BCS theory as a special case. While this generalization is not new, it is not well known and we begin by elucidating it. The Hubbard model, with its particle-hole symmetry, is well suited to exploring this theory because BCS states for the attractive model turn into usual HF states for the repulsive model. We rigorously determine the true, unrestricted minimizers for zero and for nonzero temperature in several cases, notably the half-filled band. For the cases treated here, we can exactly determine all broken and unbroken spatial and gauge symmetries of the Hamiltonian.
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ABSTRACT. We consider some two-body operators acting on a Fock space with either fermionic or no statistics. We prove that they are bounded below by one-body operators which mimic exchange effects. This allows us to compare two-body correlations of fermionic and bosonic systems with those in Hartree-Fock, respectively Hartree theory. Applications of the fermionic estimate yield lower bounds for the ground state energy of jellium at high densities and of molecules with large nuclear charges.
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ABSTRACT. Atomic-like systems in which electronic motion is two dimensional are now realizable as ``quantum dots''. In place of the attraction of a nucleus there is a confining potential, usually assumed to be quadratic. Additionally, a perpendicular magnetic field $B$ may be present. We review some recent rigorous results for these systems. We have shown that a Thomas-Fermi type theory for the ground state is asymptotically correct when $N$ and $B$ tend to infinity. There are several mathematically and physically novel features. 1. The derivation of the appropriate Lieb-Thirring inequality requires some added effort. 2. When $B$ is appropriately large the TF ``kinetic energy'' term disappears and a peculiar ``classical'' continuum electrostatic theory emerges. This is a two dimensional problem, but with a three dimensional Coulomb potential. 3. Corresponding to this continuum theory is a discrete ``classical'' electrostatic theory. The former provides an upper bound and the latter a lower bound to the true quantum energy; the problem of relating the two classical energies offers an amusing exercise in electrostatics.
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Abstract: The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$is studied in the high density limit $N\to\infty$, $K\to \infty$ with $K/N$ fixed. It is proved that the ground state energy and electronic density can be computed {\it exactly} in this limit by minimizing simple functionals of the density. There are three such functionals depending on the way$B/N$ varies as $N\to\infty$: A 2D Thomas-Fermi (TF) theory applies in the case $B/N\to 0$; if $B/N\to{\rm const.}\neq 0$ the correct limit theory is a modified $B$-dependent TF model, and the case $B/N\to\infty$ is described by a ``classical'' continuum electrostatic theory. For homogeneous potentials this last model describes also the weak coupling limit $K/N\to 0$ for arbitrary $B$. Important steps in the proof are the derivation of a new Lieb-Thirring inequality for the sum of eigenvalues of single particle Hamiltonians in 2D with magnetic fields, and an estimation of the exchange-correlation energy. For this last estimate we study a model of classical point charges with electrostatic interactions that provides a lower bound for the true quantum mechanical energy
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ABSTRACT. In the presence of arbitrarily large magnetic fields, matter composed of electrons and nuclei was known to be unstable if $\alpha$ or $Z$ is too large. Here we prove that matter {\it is stable\/} if $\alpha<0.06$ and $Z\alpha^2<0.04$.
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ABSTRACT. We show how coherent states can be used to estimate the {\it number} of eigenvalues. As an application we determine the semiclassical asymptotics of the number of eigenvalues of the Dirac operator in the spectral gap and of the negative eigenvalues of the Schr\"odinger operator.
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ABSTRACT. We give the first Lieb-Thirring type estimate on the sum of the negative eigenvalues of the Pauli operator that behaves as the corresponding semiclassical expression even in the case of strong non-homogeneous magnetic fields. This enables us, in the companion paper \cite{ES-II}, to obtain the leading order semiclassical eigenvalue asymptotic, which, in turn, leads to the proof of the validity of the magnetic Thomas-Fermi theory of \cite{LSY-II}. Our work generalizes the results of \cite{LSY-II} to non-homogeneous magnetic fields.
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ABSTRACT. We give the leading order semiclassical asymptotics for the sum of the negative eigenvalues of the Pauli operator (in dimension two and three) with a strong non-homogeneous magnetic field. As in \cite{LSY-II} for homogeneous field, this result can be used to prove that the magnetic Thomas-Fermi theory gives the leading order ground state energy of large atoms. We develop a new localization scheme well suited to the anisotropic character of the strong magnetic field. We also use the basic Lieb-Thirring estimate obtained in our companion paper \cite{ES-I}.
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ABSTRACT. The stability of matter composed of electrons and static nuclei is investigated for a relativistic dynamics for the electrons given by a suitably projected Dirac operator and with Coulomb interactions. In addition there is an arbitrary classical magnetic field of finite energy. Despite the previously known facts that ordinary nonrelativistic matter with magnetic fields, or relativistic matter without magnetic fields is already unstable when $\alpha$, the fine structure constant, is too large it is noteworthy that the combination of the two is still stable provided the projection onto the positive energy states of the Dirac operator, which defines the electron, is chosen properly. A good choice is to include the magnetic field in the definition. A bad choice, which always leads to instability, is the usual one in which the positive energy states are defined by the free Dirac operator. Both assertions are proved here.
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ABSTRACT. Stability of matter with Coulomb forces has been proved for non-relativistic dynamics, including arbitrarily large magnetic fields, and for relativistic dynamics without magnetic fields. In both cases stability requires that the fine structure constant $\alpha$ be not too large. It was unclear what would happen for {\it both} relativistic dynamics {\it and} magnetic fields, or even how to formulate the problem clearly. We show that the use of the Dirac operator allows both effects, provided the filled negative energy `sea' is defined properly. The use of the free Dirac operator to define the negative levels leads to catastrophe for any $\alpha$, but the use of the Dirac operator {\it with} magnetic field leads to stability.
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ABSTRACT. We prove the ionization conjecture within the Hartree-Fock theory of atoms. More precisely, we prove that, if the nuclear charge is allowed to tend to infinity, the maximal negative ionization charge and the ionization energy of atoms nevertheless remain bounded. Moreover, we show that in Hartree-Fock theory the radius of an atom (properly defined) is bounded independently of its nuclear charge.
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ABSTRACT. Let $E(B,Z,N)$ denote the ground state energy of an atom with $N$ electrons and nuclear charge $Z$ in a homogeneous magnetic field $B$. We study the asymptotics of $E(B,Z,N)$ as $B\to \infty$ with $N$ and $Z$ fixed but arbitrary. It is shown that the leading term has the form $(\ln B)^2 e(Z,N)$, where $e(Z,N)$ is the ground state energy of a system of $N$ {\em bosons} with delta interactions in {\em one} dimension. This extends and refines previously known results for $N=1$ on the one hand, and $N,Z\to\infty$ with $B/Z^3\to\infty$ on the other hand.
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ABSTRACT. In this paper we describe an intrinsically geometric way of producing magnetic fields on $\S^3$ and $\R^3$ for which the corresponding Dirac operators have a non-trivial kernel. In many cases we are able to compute the dimension of the kernel. In particular we can give examples where the kernel has any given dimension. This generalizes the examples of Loss and Yau (Commun. Math. Phys. 104 (1986) 283-290).
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ABSTRACT. The model considered here is the `jellium' model in which there is a uniform, fixed background with charge density $-e\rho$ in a large volume $V$ and in which $N=\rho V$ particles of electric charge $+e$ and mass $m$ move --- the whole system being neutral. In 1961 Foldy used Bogolubov's 1947 method to investigate the ground state energy of this system for bosonic particles in the large $\rho$ limit. He found that the energy per particle is $-0.402 \, r_s^{-3/4}{me^4}/{\hbar^2}$ in this limit, where $r_s=(3/4\pi \rho)^{1/3}e^2m/\hbar^2$. Here we prove that this formula is correct, thereby validating, for the first time, at least one aspect of Bogolubov's pairing theory of the Bose gas.
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ABSTRACT. Now that the low temperature properties of quantum-mechanical many-body systems (bosons) at low density, $\rho$, can be examined experimentally it is appropriate to revisit some of the formulas deduced by many authors 4-5 decades ago. For systems with repulsive (i.e. positive) interaction potentials the experimental low temperature state and the ground state are effectively synonymous -- and this fact is used in all modeling. In such cases, the leading term in the energy/particle is $2\pi\hbar^2 a \rho/m$ where $a$ is the scattering length of the two-body potential. Owing to the delicate and peculiar nature of bosonic correlations (such as the strange $N^{7/5}$ law for charged bosons), four decades of research failed to establish this plausible formula rigorously. The only previous lower bound for the energy was found by Dyson in 1957, but it was 14 times too small. The correct asymptotic formula has recently been obtained by us and this work will be presented. The reason behind the mathematical difficulties will be emphasized. A different formula, postulated as late as 1971 by Schick, holds in two-dimensions and this, too, will be shown to be correct. With the aid of the methodology developed to prove the lower bound for the homogeneous gas, two other problems have been successfully addressed. One is the proof by us that the Gross-Pitaevskii equation correctly describes the ground state in the `traps' actually used in the experiments. For this system it is also possible to prove complete Bose condensation, as we have shown. Another topic is a proof that Foldy's 1961 theory of a high density Bose gas of charged particles correctly describes its ground state energy.
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ABSTRACT. We introduce new coherent states and use them to prove semi-classical estimates for Schrödinger operators with regular potentials. This can be further applied to the Thomas-Fermi potential yielding a new proof of the Scott correction for molecules. This is the short version of a paper by the authors archived at math-ph/0208044.
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ABSTRACT. We introduce new coherent states and use them to prove semi-classical estimates for Schrodinger operators with regular potentials. This can be further applied to the Thomas-Fermi potential yielding a new proof of the Scott correction for molecules.
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ABSTRACT. The Pauli operator describes the energy of a nonrelativistic quantum particle with spin 1/2 in a magnetic field and an external potential. A new Lieb-Thirring type inequality on the sum of the negative eigenvalues is presented. The main feature compared to earlier results is that in the large field regime the present estimate grows with the optimal (first) power of the strength of the magnetic field. As a byproduct of the method, we also obtain an optimal upper bound on the pointwise density of zero energy eigenfunctions of the Dirac operator. The main technical tools are: (i) a new localization scheme for the square of the resolvent of a general class of second order elliptic operators; (ii) a geometric construction of a Dirac operator with a constant magnetic field that approximates the original Dirac operator in a tubular neighborhood of a fixed field line. The errors may depend on the regularity of the magnetic field but they are uniform in the field strength.
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ABSTRACT. The Pauli operator describes the energy of a nonrelativistic quantum particle with spin 1/2 in a magnetic field and an external potential. Bounds on the sum of the negative eigenvalues are called magnetic Lieb-Thirring (MLT) inequalities. The purpose of this paper is twofold. First, we prove a new MLT inequality in a simple way. Second, we give a short summary of our recent proof of a more refined MLT inequality \cite{ES-IV} and we explain the differences between the two results and methods. The main feature of both estimates, compared to earlier results, is that in the large field regime they grow with the optimal (first) power of the strength of the magnetic field. As a byproduct of the method, we also obtain optimal upper bounds on the pointwise density of zero energy eigenfunctions of the Dirac operator.
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ABSTRACT.We continue the study of the two-component charged Bose gas initiated by Dyson in 1967. He showed that the ground state energy for $N$ particles is at least as negative as $-CN^{7/5}$ for large $N$ and this power law was verified by a lower bound found by Conlon, Lieb and Yau in 1988. Dyson conjectured that the exact constant $C$ was given by a mean-field minimization problem that used, as input, Foldy's calculation (using Bogolubov's 1947 formalism) for the one-component gas. Earlier we showed that Foldy's calculation is exact insofar as a lower bound of his form was obtained. In this paper we do the same thing for Dyson's conjecture. The two-component case is considerably more difficult because the gas is very non-homogeneous in its ground state.
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