Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base

We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at the heart of the cluster Dynamical Mean-Field methods, and to realistic multiplet structure of a correlated atom, which will allow a high precision study of actinide and lanthanide based compounds with the combination of the Dynamical Mean-Field theory and band structure methods. The approach is applied to both, the two dimensional Hubbard and t-J model within Cellular Dynamical Mean Field method. The efficient implementation of the new algorithm, which we describe in detail, allows us to study coherence of the system at low temperature from the underdoped to overdoped regime. We show that the point of maximal superconducting transition temperature coincides with the point of maximum scattering rate although this optimal doped point appears at different electron densities in the two models. The power of the method is further demonstrated on the example of the Kondo volume collapse transition in Cerium. The valence histogram of the DMFT solution is presented showing the importance of the multiplet splitting of the atomic states.Comment: 12 pages, 4 figure

Seasonal and inter-annual patterns of sediment-water nutrient and oxygen fluxes in Mobile Bay, Alabama (USA): Regulating factors and ecological significance.

Sediment oxygen and nutrient fluxes were measured monthly for 2 yr in Mobile Bay, Alabama, USA. Rates of sediment oxygen consumption (0.1 to 1.25 gO2 m-2 d-1), ammonium flux (-22 to 181 µmol m-2 h-1), nitrate flux (-14 to 67 µmol m-2 h-1), phosphate flux (-2 to 20.4 µmol m-2 h-1), and dissolved silicate flux (-15 to 342 µmol m-2 h-1) were moderate to high compared to values for other estuaries. A step-wise regression analysis revealed that dissolved oxygen concentration and temperature in bottom-waters explained much of the variance in fluxes. This is presumably because of their influence on rates of microbial and physico-chemical processes. Organic matter availability was not found to be an important factor in regulating temporal (month to month) variability of fluxes, possibly because frequent resuspension of the sediments in this shallow system rendered indices of sediment organic matter nearly constant with time. However, warm season-averaged sediment nutrient releases were correlated with sediment chlorophyll a. This relationship in Mobile Bay is in strong agreement with similar relationships found in other estuarine systems, and suggests that the availability of labile organic matter ultimately regulates the maximum rate of nutrient release by the sediments. Annually averaged sediment fluxes supplied 36% of the nitrogen (N) and 25% of the phosphorus (P) required by phytoplankton in Mobile Bay. While this is not particularly high compared to other estuaries, monthly estimates show that the sediments can supply from 0 to 94% of the N, and 0 to 83% of the P required by phytoplankton. In addition, flux ratios show that N and P are released from sediments at N:P ratios that rapidly switch from above (maximum 98) to below (minimum 1.2) that required for phytoplankton growth. This pattern is different from cooler temperate systems, where such switching is seasonally base

X-ray absorption spectra at the Ca-L2,3_{2,3}-edge calculated within multi-channel multiple scattering theory

We report a new theoretical method for X-ray absorption spectroscopy (XAS) in condensed matter which is based on the multi-channel multiple scattering theory of Natoli et al. and the eigen-channel R-matrix method. While the highly flexible real-space multiple scattering (RSMS) method guarantees a precise description of the single-electron part of the problem, multiplet-like electron correlation effects between the photo-electron and localized electrons can be taken account for in a configuration interaction scheme. For the case where correlation effects are limited to the absorber atom, a technique for the solution of the equations is devised, which requires only little more computation time than the normal RSMS method for XAS. The new method is described and an application to XAS at the Ca $L_{2,3}$-edge in bulk Ca, CaO and CaF$_2$ is presented.Comment: 10 pages, 4 figures, submitted to Phys. Rev.

Increasing Returns to Scale in Heterogeneous Populations

This is very much a working paper. It presents some preliminary results having to do with the long run dynamics of certain types of demographic processes. A population is heterogeneous with regard to its preferences for two alternatives A and B. If the choice of alternatives displays increasing returns, i.e. the more one of the alternatives is chosen the more attractive it becomes, the long run properties of the system are, in general, not predictable. It may, however. have fixed points to one of which the system will converge. The stability of the fixed points depends very much on the correlation of the distribution of original preferences. As this is work in progress, suggested directions for future research are presented

Notes on the Effects of Cohort Size on Intergenerational Transfer

In this paper I will describe a framework designed to answer certain questions about how cohort size affects total lifetime consumption. I will use an overlapping generations model in which intergenerational transfers are the mechanism through which changes in cohort size affect consumption levels. The model will seem rather contrived with respect to many economies, in that the state will intermediate all transfers. This assumption is not crucial to the results, as I will argue later, but it does facilitate discussion

Spin-Current Relaxation Time in Spin-Polarized Heisenberg Paramagnets

We study the spatial Fourier transform of the spin correlation function G_q(t) in paramagnetic quantum crystals by direct simulation of a 1d lattice of atoms interacting via a nearest-neighbor Heisenberg exchange Hamiltonian. Since it is not practical to diagonalize the s=1/2 exchange Hamiltonian for a lattice which is of sufficient size to study long-wavelength (hydrodynamic) fluctuations, we instead study the s -> infinity limit and treat each spin as a vector with a classical equation of motion. The simulations give a detailed picture of the correlation function G_q(t) and its time derivatives. At high polarization, there seems to be a hierarchy of frequency scales: the local exchange frequency, a wavelength-independent relaxation rate 1/tau that vanishes at large polarization P ->1, and a wavelength-dependent spin-wave frequency proportional to q^2. This suggests a form for the correlation function which modifies the spin diffusion coefficients obtained in a moments calculation by Cowan and Mullin, who used a standard Gaussian ansatz for the second derivative of the correlation function.Comment: 6 pages, 3 figure

Wealth Effects of Banks' Rights to Market and Originate Annuities

We examine wealth effects, for banks and insurers, of bank rights to sell and underwrite annuities. The stock-price reactions to four court and regulatory decisions are consistent with expectations of bank gains at insurers' expense. Cross-sectionally, smaller, riskier insurers with higher distribution costs and substantial annuity business sustain larger wealth losses. Larger, riskier bank holding companies with fee- based and consumer business gain most, consistent with the extension of federal safety-net guarantees as a source of gains. Banking stock-price reactions to the Supreme Court's decision are opposite other findings, possibly reflecting unfulfilled expectations of a broader mandate for expanded bank rights.Annuities, VALIC, financial modernization, deregulation, deposit insurance, Blackfeet National Bank, event studies

Recombination in polymer-fullerene bulk heterojunction solar cells

Recombination of photogenerated charge carriers in polymer bulk heterojunction (BHJ) solar cells reduces the short circuit current (Jsc) and the fill factor (FF). Identifying the mechanism of recombination is, therefore, fundamentally important for increasing the power conversion efficiency. Light intensity and temperature dependent current-voltage measurements on polymer BHJ cells made from a variety of different semiconducting polymers and fullerenes show that the recombination kinetics are voltage dependent and evolve from first order recombination at short circuit to bimolecular recombination at open circuit as a result of increasing the voltage-dependent charge carrier density in the cell. The "missing 0.3V" inferred from comparison of the band gaps of the bulk heterojunction materials and the measured open circuit voltage at room temperature results from the temperature dependence of the quasi-Fermi-levels in the polymer and fullerene domains - a conclusion based upon the fundamental statistics of Fermions.Comment: Accepted for publication in Physical Review B. http://prb.aps.org/accepted/B/6b07cO3aHe71bd1b149e1425e58bf2868cda2384d?ajax=1&height=500&width=50