Electron-phonon interaction and antiferromagnetic correlations

We study effects of the Coulomb repulsion on the electron-phonon interaction (EPI) in a model of cuprates at zero and finite doping. We find that antiferromagnetic correlations strongly enhance EPI effects on the electron Green's function with respect to the paramagnetic correlated system, but the net effect of the Coulomb interaction is a moderate suppression of the EPI. Doping leads to additional suppression, due to reduced antiferromagnetic correlations. In contrast, the Coulomb interaction strongly suppresses EPI effects on phonons, but the suppression weakens with doping.Comment: 4 pages and 5 figure

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1,300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine---intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple $1/R^6$ correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.Comment: 13 pages, 8 figure

Pauli susceptibility of A3C60 (A=K, Rb)

The Pauli paramagnetic susceptibility of A3C60 (A= K, Rb) compounds is calculated. A lattice quantum Monte Carlo method is applied to a multi-band Hubbard model, including the on-site Coulomb interaction U. It is found that the many-body enhancement of the susceptibility is of the order of a factor of three. This reconciles estimates of the density of states from the susceptibility with other estimates. The enhancement is an example of a substantial many-body effect in the doped fullerenes.Comment: 4 pages, revtex, 2 figures, submitted to Phys. Rev. B more information at http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene

Metal-insulator transitions: Influence of lattice structure, Jahn-Teller effect, and Hund's rule coupling

We study the influence of the lattice structure, the Jahn-Teller effect and the Hund's rule coupling on a metal-insulator transition in AnC60 (A= K, Rb). The difference in lattice structure favors A3C60 (fcc) being a metal and A4C60 (bct) being an insulator, and the coupling to Hg Jahn-Teller phonons favors A4C60 being nonmagnetic. The coupling to Hg (Ag) phonons decreases (increases) the value Uc of the Coulomb integral at which the metal-insulator transition occurs. There is an important partial cancellation between the Jahn-Teller effect and the Hund's rule coupling.Comment: 4 pages, RevTeX, 3 eps figure, additional material available at http://www.mpi-stuttgart.mpg.de/docs/ANDERSEN/fullerene

Pion-nucleon scattering in a meson-exchange model

The pi-N interaction is studied within a meson-exchange model and in a coupled-channels approach which includes the channels pi-N, eta-N, as well as three effective pi-pi-N channels namely rho-N, pi-Delta, and sigma-N. Starting out from an earlier model of the Julich group systematic improvements in the dynamics and in some technical aspects are introduced. With the new model an excellent quantitative reproduction of the pi-N phase shifts and inelasticity parameters in the energy region up to 1.9 GeV and for total angular momenta J leq 3/2 is achieved. Simultaneously, good agreement with data for the total and differential pi-N -> eta-N transition cross sections is obtained. The connection of the pi_N dynamics in the S_{11} partial wave with the reaction pi-N -> eta-N is discussed.Comment: 32 pages, 9 figure

A possible optical counterpart to the old nearby pulsar J0108-1431

The multi-wavelength study of old (>100 Myr) radio pulsars holds the key to understanding the long-term evolution of neutron stars, including the advanced stages of neutron star cooling and the evolution of the magnetosphere. Optical/UV observations are particularly useful for such studies because they allow one to explore both thermal and non-thermal emission processes. In particular, studying the optical/UV emission constrains temperature of the bulk of the neutron star surface, too cold to be measured in X-ray observations.Aim of this work is to identify the optical counterpart of the very old (166 Myr) radio pulsar J0108-1431. We have re-analyzed our original VLT observations (Mignani et al. 2003), where a very faint object was tentatively detected close to the radio position, near the edge of a field galaxy. We found that the backward extrapolation of the PSR J0108-1431 proper motion recently measured by CHANDRA(Pavlov et al. 2008) nicely fits the position of this object. Based on that, we propose it as a viable candidate for the optical counterpart to PSR J0108-1431. The object fluxes (U =26.4+/-0.3; B =27.9; V >27.8) are consistent with a thermal spectrum with a brightness temperature of 9X10^4 K (for R = 13 km at a distance of 130 pc), emitted from the bulk of the neutron star surface. New optical observations are required to confirm the optical identification of PSR J0108-1431 and measure its spectrum.Comment: 5 pages, 4 figures, submitted to A&

Non-additivity of decoherence rates in superconducting qubits

We show that the relaxation and decoherence rates 1/T_1 and 1/T_2 of a qubit coupled to several noise sources are in general not additive, i.e., that the total rates are not the sums of the rates due to each individual noise source. To demonstrate this, we calculate the relaxation and pure dephasing rates 1/T_1 and 1/T_\phi of a superconducting (SC) flux qubit in the Born-Markov approximation in the presence of several circuit impedances Z_i using network graph theory and determine their deviation from additivity (the mixing term). We find that there is no mixing term in 1/T_\phi and that the mixing terms in 1/T_1 and 1/T_2 can be positive or negative, leading to reduced or enhanced relaxation and decoherence times T_1 and T_2. The mixing term due to the circuit inductance L at the qubit transition frequency \omega_{01} is generally of second order in \omega_{01}L/Z_i, but of third order if all impedances Z_i are pure resistances. We calculate T_{1,2} for an example of a SC flux qubit coupled to two impedances.Comment: 5 pages, 2 figure

Constant Size Molecular Descriptors For Use With Machine Learning

A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge regression models on well-studied data sets of small organic molecules. The features include connectivity counts, which require only the bonding pattern of the molecule, and encoded distances, which summarize distances between both bonded and non-bonded atoms and so require the full molecular geometry. In addition to having constant size, these features summarize information regarding the local environment of atoms and bonds, such that models can take advantage of similarities resulting from the presence of similar chemical fragments across molecules. Combining these two types of features leads to models whose performance is comparable to or better than the current state of the art. The features introduced here have the advantage of leading to models that may be trained on smaller molecules and then used successfully on larger molecules.Comment: 18 pages, 5 figure

Metrizability of Clifford topological semigroups

We prove that a topological Clifford semigroup $S$ is metrizable if and only if $S$ is an $M$-space and the set $E=\{e\in S:ee=e\}$ of idempotents of $S$ is a metrizable $G_\delta$-set in $S$. The same metrization criterion holds also for any countably compact Clifford topological semigroup $S$.Comment: 4 page

Surprisingly Simple Spectra

The large N limit of the anomalous dimensions of operators in ${\cal N}=4$ super Yang-Mills theory described by restricted Schur polynomials, are studied. We focus on operators labeled by Young diagrams that have two columns (both long) so that the classical dimension of these operators is O(N). At large N these two column operators mix with each other but are decoupled from operators with $n\ne 2$ columns. The planar approximation does not capture the large N dynamics. For operators built with 2, 3 or 4 impurities the dilatation operator is explicitly evaluated. In all three cases, in a certain limit, the dilatation operator is a lattice version of a second derivative, with the lattice emerging from the Young diagram itself. The one loop dilatation operator is diagonalized numerically. All eigenvalues are an integer multiple of $8g_{YM}^2$ and there are interesting degeneracies in the spectrum. The spectrum we obtain for the one loop anomalous dimension operator is reproduced by a collection of harmonic oscillators. This equivalence to harmonic oscillators generalizes giant graviton results known for the BPS sector and further implies that the Hamiltonian defined by the one loop large $N$ dilatation operator is integrable. This is an example of an integrable dilatation operator, obtained by summing both planar and non-planar diagrams.Comment: 34 page