Ab initio study of magnesium alanate, Mg(AlH4)2

Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg(AlH4)2. Density functional theory calculations within the generalized gradient approximation (GGA) are used to optimize the geometry and obtain the electronic structure. The latter is also studied by quasi-particle calculations at the GW level. Mg(AlH4)2 is a large band gap insulator with a fundamental band gap of 6.5 eV. The hydrogen atoms are bonded in AlH4 complexes, whose states dominate both the valence and the conduction bands. On the basis of total energies, the formation enthalpy of Mg(AlH4)2 with respect to bulk magnesium, bulk aluminum and hydrogen gas is 0.17 eV/H2 (at T = 0). Including corrections due to the zero point vibrations of the hydrogen atoms this number decreases to 0.10 eV/H2. The enthalpy of the dehydrogenation reaction Mg(AlH4)2 -> MgH2 +2Al+3H2(g) is close to zero, which impairs the potential usefulness of magnesium alanate as a hydrogen storage material.Comment: 5 pages, 3 figure

Knowledge Refinement via Rule Selection

In several different applications, including data transformation and entity resolution, rules are used to capture aspects of knowledge about the application at hand. Often, a large set of such rules is generated automatically or semi-automatically, and the challenge is to refine the encapsulated knowledge by selecting a subset of rules based on the expected operational behavior of the rules on available data. In this paper, we carry out a systematic complexity-theoretic investigation of the following rule selection problem: given a set of rules specified by Horn formulas, and a pair of an input database and an output database, find a subset of the rules that minimizes the total error, that is, the number of false positive and false negative errors arising from the selected rules. We first establish computational hardness results for the decision problems underlying this minimization problem, as well as upper and lower bounds for its approximability. We then investigate a bi-objective optimization version of the rule selection problem in which both the total error and the size of the selected rules are taken into account. We show that testing for membership in the Pareto front of this bi-objective optimization problem is DP-complete. Finally, we show that a similar DP-completeness result holds for a bi-level optimization version of the rule selection problem, where one minimizes first the total error and then the size

Band gaps in pseudopotential self-consistent GW calculations

For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle and pseudopotential approximations for a number of inorganic semiconductors whose electronic structures are well known from experiment. Iterating just the quasi-particle energies yields a systematic, but modest overestimate of the band gaps, confirming conclusions drawn earlier for CaB_6 and YH_3. Iterating the quasi-particle wave functions as well gives rise to an imbalance between the Hartree and Fock potentials and results in bandgaps in far poorer agreement with experiment.Comment: 5 pages, 2 figures, 2 table

Pseudo + quasi SU(3): Towards a shell-model description of heavy deformed nuclei

The pseudo-SU(3) model has been extensively used to study normal parity bands in even-even and odd-mass heavy deformed nuclei. The use of a realistic Hamiltonian that mixes many SU(3) irreps has allowed for a successful description of energy spectra and electromagnetic transition strengths. While this model is powerful, there are situations in which the intruder states must be taken into account explicitly. The quasi-SU(3) symmetry is expected to complement the model, allowing for a description of nucleons occupying normal and intruder parity orbitals using a unified formalism.Comment: 9 pages, 2 figures, invited talk at Computational and Group Theoretical Methods in Nuclear Physics, Playa del Carmen, Mexico, February 18-21, 200

Ab initio Translationally Invariant Nonlocal One-body Densities from No-core Shell-model Theory

[Background:] It is well known that effective nuclear interactions are in general nonlocal. Thus if nuclear densities obtained from {\it ab initio} no-core-shell-model (NCSM) calculations are to be used in reaction calculations, translationally invariant nonlocal densities must be available. [Purpose:] Though it is standard to extract translationally invariant one-body local densities from NCSM calculations to calculate local nuclear observables like radii and transition amplitudes, the corresponding nonlocal one-body densities have not been considered so far. A major reason for this is that the procedure for removing the center-of-mass component from NCSM wavefunctions up to now has only been developed for local densities. [Results:] A formulation for removing center-of-mass contributions from nonlocal one-body densities obtained from NCSM and symmetry-adapted NCSM (SA-NCSM) calculations is derived, and applied to the ground state densities of $^4$He, $^6$Li, $^{12}$C, and $^{16}$O. The nonlocality is studied as a function of angular momentum components in momentum as well as coordinate space [Conclusions:] We find that the nonlocality for the ground state densities of the nuclei under consideration increases as a function of the angular momentum. The relative magnitude of those contributions decreases with increasing angular momentum. In general, the nonlocal structure of the one-body density matrices we studied is given by the shell structure of the nucleus, and can not be described with simple functional forms.Comment: 13 pages, 11 Figure

Monte Carlo simulation of an experiment looking for radiative solar neutrino decays

We analyse the possibility of detecting visible photons from a hypothetical radiative decay of solar neutrinos. Our study is focused on the simulation of such measurements during total solar eclipses and it is based on the BP2000 Standard Solar Model and on the most recent experimental information concerning the neutrino properties.Comment: 13 pages, 10 figures, accepted by Astropart. Phy