Non-Hermitian Rayleigh-Schroedinger Perturbation Theory

We devise a non-Hermitian Rayleigh-Schroedinger perturbation theory for the single- and the multireference case to tackle both the many-body problem and the decay problem encountered, for example, in the study of electronic resonances in molecules. A complex absorbing potential (CAP) is employed to facilitate a treatment of resonance states that is similar to the well-established bound-state techniques. For the perturbative approach, the full CAP-Schroedinger Hamiltonian, in suitable representation, is partitioned according to the Epstein-Nesbet scheme. The equations we derive in the framework of the single-reference perturbation theory turn out to be identical to those obtained by a time-dependent treatment in Wigner-Weisskopf theory. The multireference perturbation theory is studied for a model problem and is shown to be an efficient and accurate method. Algorithmic aspects of the integration of the perturbation theories into existing ab initio programs are discussed, and the simplicity of their implementation is elucidated.Comment: 10 pages, 1 figure, RevTeX4, submitted to Physical Review

From the Mendeleev periodic table to particle physics and back to the periodic table

We briefly describe in this paper the passage from Mendeleev's chemistry (1869) to atomic physics (in the 1900's), nuclear physics (in the 1932's) and particle physics (from 1953 to 2006). We show how the consideration of symmetries, largely used in physics since the end of the 1920's, gave rise to a new format of the periodic table in the 1970's. More specifically, this paper is concerned with the application of the group SO(4,2)xSU(2) to the periodic table of chemical elements. It is shown how the Madelung rule of the atomic shell model can be used for setting up a periodic table that can be further rationalized via the group SO(4,2)xSU(2) and some of its subgroups. Qualitative results are obtained from this nonstandard table.Comment: 15 pages; accepted for publication in Foundations of Chemistry (special issue to commemorate the one hundredth anniversary of the death of Mendeleev who died in 1907); version 2: 16 pages; some sentences added; acknowledgment and references added; misprints correcte

Estimation of properties of low-lying excited states of Hubbard models : a multi-configurational symmetrized projector quantum Monte Carlo approach

We present in detail the recently developed multi-configurational symmetrized projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a multi-configurational trial wavefunction. We give a detailed discussion of issues related to the symmetry of the projection procedure which validates our Monte Carlo procedure for excited states and leads naturally to the idea of symmetrized sampling for correlation functions, developed earlier in the context of ground state simulations. It also leads to three possible averaging schemes. We have analyzed the errors incurred in these various averaging procedures and discuss and detail the preferred averaging procedure for correlations that do not have the full symmetry of the Hamiltonian. We study the energies and correlation functions of the low-lying excited states of the half-filled Hubbard model in 1-D. We have used this technique to study the pair-binding energies of two holes in $4n$ and $4n+2$ systems, which compare well the Bethe ansatz data of Fye, Martins and Scalettar. We have also studied small clusters amenable to exact diagonalization studies in 2-D and have reproduced their energies and correlation functions by the MSPQMC method. We identify two ways in which a multiconfigurational trial wavefunction can lead to a negative sign problem. We observe that this effect is not severe in 1-D and tends to vanish with increasing system size. We also note that this does not enhance the severity of the sign problem in two dimensions.Comment: 29 pages, 2 figures available on request, submitted to Phys. Rev.

Spin-Orbit Interactions in Bilayer Exciton-Condensate Ferromagnets

Bilayer electron-hole systems with unequal electron and hole densities are expected to have exciton condensate ground states with spontaneous spin-polarization in both conduction and valence bands. In the absence of spin-orbit and electron-hole exchange interactions there is no coupling between the spin-orientations in the two quantum wells. In this article we show that Rashba spin-orbit interactions lead to unconventional magnetic anisotropies, whose strength we estimate, and to ordered states with unusual quasiparticle spectra.Comment: 36 pages, 12 figure

Antiresonances in Molecular Wires

We present analytic and numerical studies based on Landauer theory of conductance antiresonances of molecular wires. Our analytic treatment is a solution of the Lippmann-Schwinger equation for the wire that includes the effects of the non-orthogonality of the atomic orbitals on different atoms exactly. The problem of non-orthogonality is treated by solving the transport problem in a new Hilbert space which is spanned by an orthogonal basis. An expression is derived for the energies at which antiresonances should occur for a molecular wire connected to a pair of single-channel 1D leads. From this expression we identify two distinct mechanisms that give rise to antiresonances under different circumstances. The exact treatment of non-orthogonality in the theory is found to be necessary to obtain reliable results. Our numerical simulations extend this work to multichannel leads and to molecular wires connected to 3D metallic nanocontacts. They demonstrate that our analytic results also provide a good description of these more complicated systems provided that certain well-defined conditions are met. These calculations suggest that antiresonances should be experimentally observable in the differential conductance of molecular wires of certain types.Comment: 22 pages, 5 figure

Particle-unstable nuclei in the Hartree-Fock theory

Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the resonant states become square integrable. The method is implemented with Skyrme effective interactions. Several Skyrme parametrizations are tested on four unstable nuclei: 10He, 12O, 26O and 28O.Comment: 5 pages, LaTeX, submitted to Phys. Rev. Let

Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential

The problem of proton-antiproton motion in the ${\rm H}$--${\rm \bar{H}}$ system is investigated by means of the variational method. We introduce a modified nuclear interaction through mass-scaling of the Born-Oppenheimer potential. This improved treatment of the interaction includes the nondivergent part of the otherwise divergent adiabatic correction and shows the correct threshold behavior. Using this potential we calculate the vibrational energy levels with angular momentum 0 and 1 and the corresponding nuclear wave functions, as well as the S-wave scattering length. We obtain a full set of all bound states together with a large number of discretized continuum states that might be utilized in variational four-body calculations. The results of our calculations gives an indication of resonance states in the hydrogen-antihydrogen system

The one-body and two-body density matrices of finite nuclei with an appropriate treatment of the center-of-mass motion

The one-body and two-body density matrices in coordinate space and their Fourier transforms in momentum space are studied for a nucleus (a nonrelativistic, self-bound finite system). Unlike the usual procedure, suitable for infinite or externally bound systems, they are determined as expectation values of appropriate intrinsic operators, dependent on the relative coordinates and momenta (Jacobi variables) and acting on intrinsic wavefunctions of nuclear states. Thus, translational invariance (TI) is respected. When handling such intrinsic quantities, we use an algebraic technique based upon the Cartesian representation, in which the coordinate and momentum operators are linear combinations of the creation and annihilation operators a^+ and a for oscillator quanta. Each of the relevant multiplicative operators can then be reduced to the form: one exponential of the set {a^+} times other exponential of the set {a}. In the course of such a normal-ordering procedure we offer a fresh look at the appearance of "Tassie-Barker" factors, and point out other model-independent results. The intrinsic wavefunction of the nucleus in its ground state is constructed from a nontranslationally-invariant (nTI) one via existing projection techniques. As an illustration, the one-body and two-body momentum distributions (MDs) for the 4He nucleus are calculated with the Slater determinant of the harmonic-oscillator model as the trial, nTI wavefunction. We find that the TI introduces important effects in the MDs.Comment: 13 pages, incl. 3 figures - to appear in Eur. Phys. J.

Molecular-orbital theory for the stopping power of atoms in the low velocity regime:the case of helium in alkali metals

A free-parameter linear-combination-of-atomic-orbitals approach is presented for analyzing the stopping power of slow ions moving in a metal. The method is applied to the case of He moving in alkali metals. Mean stopping powers for He present a good agreement with local-density-approximation calculations. Our results show important variations in the stopping power of channeled atoms with respect to their mean values.Comment: LATEX, 3 PostScript Figures attached. Total size 0.54

Strong-coupling expansions for the anharmonic Holstein model and for the Holstein-Hubbard model

A strong-coupling expansion is applied to the anharmonic Holstein model and to the Holstein-Hubbard model through fourth order in the hopping matrix element. Mean-field theory is then employed to determine transition temperatures of the effective (pseudospin) Hamiltonian. We find that anharmonic effects are not easily mimicked by an on-site Coulomb repulsion, and that anharmonicity strongly favors superconductivity relative to charge-density-wave order. Surprisingly, the phase diagram is strongly modified by relatively small values of the anharmonicity.Comment: 34 pages, typeset in ReVTeX, 11 encapsulated postscript files include