Symmetry of the Atomic Electron Density in Hartree, Hartree-Fock, and Density Functional Theory

The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density Approximations, generally violate this feature. We analyze, by means of perturbation theory, the degree of this violation and show that it is small. The correct symmetry of the density can be assured by a constrained-search formulation without significantly altering the calculated energies. We compare our procedure to the (different) common practice of spherically averaging the self-consistent potential. Kohn-Sham density functional theory with the exact exchange-correlation potential has the correct finite spherical harmonic content in its density; but the corresponding exact single particle potential and wavefunctions contain an infinite number of spherical harmonics.Comment: 11 pages, 6 figures. Expanded discussion of spherical harmonic expansion of Hartree density. Some typos corrected, references adde

Non-Linear Vibrations in Nuclei

We have perfomed Time Dependant Hartree-Fock (TDHF) calculations on the non linear response of nuclei. We have shown that quadrupole (and dipole) motion produces monopole (and quadrupole) oscillations in all atomic nuclei. We have shown that these findings can be interpreted as a large coupling between one and two phonon states leading to large anharmonicities.Comment: 4 pages, 3 figure

Alfv\'en Reflection and Reverberation in the Solar Atmosphere

Magneto-atmospheres with Alfv\'en speed [a] that increases monotonically with height are often used to model the solar atmosphere, at least out to several solar radii. A common example involves uniform vertical or inclined magnetic field in an isothermal atmosphere, for which the Alfv\'en speed is exponential. We address the issue of internal reflection in such atmospheres, both for time-harmonic and for transient waves. It is found that a mathematical boundary condition may be devised that corresponds to perfect absorption at infinity, and, using this, that many atmospheres where a(x) is analytic and unbounded present no internal reflection of harmonic Alfv\'en waves. However, except for certain special cases, such solutions are accompanied by a wake, which may be thought of as a kind of reflection. For the initial-value problem where a harmonic source is suddenly switched on (and optionally off), there is also an associated transient that normally decays with time as O(t-1) or O(t-1 ln t), depending on the phase of the driver. Unlike the steady-state harmonic solutions, the transient does reflect weakly. Alfv\'en waves in the solar corona driven by a finite-duration train of p-modes are expected to leave such transients.Comment: Accepted by Solar Physic

Far-from-equilibrium quantum many-body dynamics

The theory of real-time quantum many-body dynamics as put forward in Ref. [arXiv:0710.4627] is evaluated in detail. The formulation is based on a generating functional of correlation functions where the Keldysh contour is closed at a given time. Extending the Keldysh contour from this time to a later time leads to a dynamic flow of the generating functional. This flow describes the dynamics of the system and has an explicit causal structure. In the present work it is evaluated within a vertex expansion of the effective action leading to time evolution equations for Green functions. These equations are applicable for strongly interacting systems as well as for studying the late-time behaviour of nonequilibrium time evolution. For the specific case of a bosonic N-component phi^4 theory with contact interactions an s-channel truncation is identified to yield equations identical to those derived from the 2PI effective action in next-to-leading order of a 1/N expansion. The presented approach allows to directly obtain non-perturbative dynamic equations beyond the widely used 2PI approximations.Comment: 20 pp., 6 figs; submitted version with added references and typos corrected

Weakly-Bound Three-Body Systems with No Bound Subsystems

We investigate the domain of coupling constants which achieve binding for a 3-body system, while none of the 2-body subsystems is bound. We derive some general properties of the shape of the domain, and rigorous upper bounds on its size, using a Hall--Post decomposition of the Hamiltonian. Numerical illustrations are provided in the case of a Yukawa potential, using a simple variational method.Comment: gzipped ps with 11 figures included. To appear in Phys. Rev.

Formation and control of electron molecules in artificial atoms: Impurity and magnetic-field effects

Interelectron interactions and correlations in quantum dots can lead to spontaneous symmetry breaking of the self-consistent mean field resulting in formation of Wigner molecules. With the use of spin-and-space unrestricted Hartree-Fock (sS-UHF) calculations, such symmetry breaking is discussed for field-free conditions, as well as under the influence of an external magnetic field. Using as paradigms impurity-doped (as well as the limiting case of clean) two-electron quantum dots (which are analogs to helium-like atoms), it is shown that the interplay between the interelectron repulsion and the electronic zero-point kinetic energy leads, for a broad range of impurity parameters, to formation of a singlet ground-state electron molecule, reminiscent of the molecular picture of doubly-excited helium. Comparative analysis of the conditional probability distributions for the sS-UHF and the exact solutions for the ground state of two interacting electrons in a clean parabolic quantum dot reveals that both of them describe formation of an electron molecule with similar characteristics. The self-consistent field associated with the triplet excited state of the two-electron quantum dot (clean as well as impurity-doped) exhibits symmetry breaking of the Jahn-Teller type, similar to that underlying formation of nonspherical open-shell nuclei and metal clusters. Furthermore, impurity and/or magnetic-field effects can be used to achieve controlled manipulation of the formation and pinning of the discrete orientations of the Wigner molecules. Impurity effects are futher illustrated for the case of a quantum dot with more than two electrons.Comment: Latex/Revtex, 10 pages with 4 gif figures. Small changes to explain the difference between Wigner and Jahn-Teller electron molecules. A complete version of the paper with high quality figures inside the text is available at http://shale.physics.gatech.edu/~costas/qdhelium.html For related papers, see http://www.prism.gatech.edu/~ph274c

Majorana solutions to the two-electron problem

A review of the known different methods and results devised to study the two-electron atom problem, appeared in the early years of quantum mechanics, is given, with particular reference to the calculations of the ground state energy of helium. This is supplemented by several, unpublished results obtained around the same years by Ettore Majorana, which results did not convey in his published papers on the argument, and thus remained unknown until now. Particularly interesting, even for current research in atomic and nuclear physics, is a general variant of the variational method, developed by Majorana in order to take directly into account, already in the trial wavefunction, the action of the full Hamiltonian operator of a given quantum system. Moreover, notable calculations specialized to the study of the two-electron problem show the introduction of the remarkable concept of an effective nuclear charge different for the two electrons (thus generalizing previous known results), and an application of the perturbative method, where the atomic number Z was treated effectively as a continuous variable, contributions to the ground state energy of an atom with given Z coming also from any other Z. Instead, contributions relevant mainly for pedagogical reasons count simple broad range estimates of the helium ionization potential, obtained by suitable choices for the wavefunction, as well as a simple alternative to Hylleraas' method, which led Majorana to first order calculations comparable in accuracy with well-known order 11 results derived, in turn, by Hylleraas.Comment: amsart, 20 pages, no figure

Group theoretical analysis of symmetry breaking in two-dimensional quantum dots

We present a group theoretical study of the symmetry-broken unrestricted Hartree-Fock orbitals and electron densities in the case of a two-dimensional N-electron single quantum dot (with and without an external magnetic field). The breaking of rotational symmetry results in canonical orbitals that (1) are associated with the eigenvectors of a Hueckel hamiltonian having sites at the positions determined by the equilibrium molecular configuration of the classical N-electron problem, and (2) transform according to the irreducible representations of the point group specified by the discrete symmetries of this classical molecular configuration. Through restoration of the total-spin and rotational symmetries via projection techniques, we show that the point-group discrete symmetry of the unrestricted Hartree-Fock wave function underlies the appearance of magic angular momenta (familiar from exact-diagonalization studies) in the excitation spectra of the quantum dot. Furthermore, this two-step symmetry-breaking/symmetry-restoration method accurately describes the energy spectra associated with the magic angular momenta.Comment: A section VI.B entitled "Quantitative description of the lowest rotational band" has been added. 16 pages. Revtex with 10 EPS figures. A version of the manuscript with high quality figures is available at http://calcite.physics.gatech.edu/~costas/uhf_group.html For related papers, see http://www.prism.gatech.edu/~ph274c