Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of CSFs, many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the MCHF method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double- excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional CAS-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations

On the AC spectrum of one-dimensional random Schroedinger operators with matrix-valued potentials

We consider discrete one-dimensional random Schroedinger operators with decaying matrix-valued, independent potentials. We show that if the l^2-norm of this potential has finite expectation value with respect to the product measure then almost surely the Schroedinger operator has an interval of purely absolutely continuous (ac) spectrum. We apply this result to Schroedinger operators on a strip. This work provides a new proof and generalizes a result obtained by Delyon, Simon, and Souillard.Comment: (1 figure

Relativistic total cross section and angular distribution for Rayleigh scattering by atomic hydrogen

We study the total cross section and angular distribution in Rayleigh scattering by hydrogen atom in the ground state, within the framework of Dirac relativistic equation and second-order perturbation theory. The relativistic states used for the calculations are obtained by making use of the finite basis set method and expressed in terms of B-splines and B-polynomials. We pay particular attention to the effects that arise from higher (non-dipole) terms in the expansion of the electron-photon interaction. It is shown that the angular distribution of scattered photons, while it is symmetric with respect to the scattering angle $\theta$=90$^\circ$ within the electric dipole approximation, becomes asymmetric when higher multipoles are taken into account. The analytical expression of the angular distribution is parametrized in terms of Legendre polynomials. Detailed calculations are performed for photons in the energy range 0.5 to 10 keV. When possible, results are compared with previous calculations.Comment: 8 pages, 5 figure

Parameterized optimized effective potential for atoms

The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both single configuration and multi configuration trial wave functions are implemented. Applications to several atomic systems are presented improving previous works. The results here obtained are very close to those calculated in either the Hartree-Fock and the multi configurational Hartree-Fock framework.Comment: 8 pages, 3 figure

Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set

The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure of solids with the screened-exchange local density approximation. Details of the formalism, which is based on the method of Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the unscreened Hartree-Fock exchange are given. The results for the transition-energy and structural properties of several test cases are presented. Results of calculations of the Cu electric-field gradient in Cu2O are also presented, and it is shown that the hybrid functionals are much more accurate than the standard local-density or generalized gradient approximations

Persistence of Anderson localization in Schr\"odinger operators with decaying random potentials

We show persistence of both Anderson and dynamical localization in Schr\"odinger operators with non-positive (attractive) random decaying potential. We consider an Anderson-type Schr\"odinger operator with a non-positive ergodic random potential, and multiply the random potential by a decaying envelope function. If the envelope function decays slower than $|x|^{-2}$ at infinity, we prove that the operator has infinitely many eigenvalues below zero. For envelopes decaying as $|x|^{-\alpha}$ at infinity, we determine the number of bound states below a given energy $E<0$, asymptotically as $\alpha\downarrow 0$. To show that bound states located at the bottom of the spectrum are related to the phenomenon of Anderson localization in the corresponding ergodic model, we prove: (a) these states are exponentially localized with a localization length that is uniform in the decay exponent $\alpha$; (b)~ dynamical localization holds uniformly in $\alpha$

Bound States in Mildly Curved Layers

It has been shown recently that a nonrelativistic quantum particle constrained to a hard-wall layer of constant width built over a geodesically complete simply connected noncompact curved surface can have bound states provided the surface is not a plane. In this paper we study the weak-coupling asymptotics of these bound states, i.e. the situation when the surface is a mildly curved plane. Under suitable assumptions about regularity and decay of surface curvatures we derive the leading order in the ground-state eigenvalue expansion. The argument is based on Birman-Schwinger analysis of Schroedinger operators in a planar hard-wall layer.Comment: LaTeX 2e, 23 page

Calculation of the two-photon decay rates of hydrogen-like ions by using B-polynomials

A new approach is laid out to investigate the two photon atomic transitions. It is based on application of the finite basis solutions constructed from the Bernstein Polynomial (B-Polynomial) sets. We show that such an approach provides a very promising route for the relativistic second- (and even higher-order) calculations since it allows for analytical evaluation of the involved matrices elements. In order to illustrate possible applications of the method and to verify its accuracy, detailed calculations are performed for the 2s_{1/2}-1s_{1/2} transition in neutral hydrogen and hydrogen-like ions, and are compared with the theoretical predictions based on the well-established B-spline-basis-set approach

Cube law, condition factor and weight-length relationships: history, meta-analysis and recommendations

This study presents a historical review, a meta-analysis, and recommendations for users about weight–length relationships, condition factors and relative weight equations. The historical review traces the developments of the respective concepts. The meta-analysis explores 3929 weight–length relationships of the type W = aLb for 1773 species of fishes. It shows that 82% of the variance in a plot of log a over b can be explained by allometric versus isometric growth patterns and by different body shapes of the respective species. Across species median b = 3.03 is significantly larger than 3.0, thus indicating a tendency towards slightly positive-allometric growth (increase in relative body thickness or plumpness) in most fishes. The expected range of 2.5 < b < 3.5 is confirmed. Mean estimates of b outside this range are often based on only one or two weight–length relationships per species. However, true cases of strong allometric growth do exist and three examples are given. Within species, a plot of log a vs b can be used to detect outliers in weight–length relationships. An equation to calculate mean condition factors from weight–length relationships is given as Kmean = 100aLb−3. Relative weight Wrm = 100W/(amLbm) can be used for comparing the condition of individuals across populations, where am is the geometric mean of a and bm is the mean of b across all available weight–length relationships for a given species. Twelve recommendations for proper use and presentation of weight–length relationships, condition factors and relative weight are given

A critique of the balanced harvesting approach to fishing

The approach to fisheries termed “balanced harvesting” (BH) calls for fishing across the widest possible range of species, stocks, and sizes in an ecosystem, in proportion to their natural productivity, so that the relative size and species composition is maintained. Such fishing is proposed to result in higher catches with less negative impact on exploited populations and ecosystems. This study examines the models and the empirical evidence put forward in support of BH. It finds that the models used unrealistic settings with regard to life history (peak of cohort biomass at small sizes), response to fishing (strong compensation of fishing mortality by reduced natural mortality), and economics (uniform high cost of fishing and same ex-vessel price for all species and sizes), and that empirical evidence of BH is scarce and questionable. It concludes that evolutionary theory, population dynamics theory, ecosystem models with realistic assumptions and settings, and widespread empirical evidence do not support the BH proposal. Rather, this body of evidence suggests that BH will not help but will hinder the policy changes needed for the rebuilding of ecosystems, healthy fish populations, and sustainable fisheries