Direct Minimization Generating Electronic States with Proper Occupation Numbers

We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a consequence, this approach enables us to determine the electronic structure of metallic systems to a high degree of accuracy without the aid of level broadening of the Fermi-distribution function. The efficiency of the method is illustrated by calculating the ground-state energy of C$_2$ and Si$_2$ molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure

Hidden dimers and the matrix maps: Fibonacci chains re-visited

The existence of cycles of the matrix maps in Fibonacci class of lattices is well established. We show that such cycles are intimately connected with the presence of interesting positional correlations among the constituent `atoms' in a one dimensional quasiperiodic lattice. We particularly address the transfer model of the classic golden mean Fibonacci chain where a six cycle of the full matrix map exists at the centre of the spectrum [Kohmoto et al, Phys. Rev. B 35, 1020 (1987)], and for which no simple physical picture has so far been provided, to the best of our knowledge. In addition, we show that our prescription leads to a determination of other energy values for a mixed model of the Fibonacci chain, for which the full matrix map may have similar cyclic behaviour. Apart from the standard transfer-model of a golden mean Fibonacci chain, we address a variant of it and the silver mean lattice, where the existence of four cycles of the matrix map is already known to exist. The underlying positional correlations for all such cases are discussed in details.Comment: 14 pages, 2 figures. Submitted to Physical Review

Structure of the icosahedral Ti-Zr-Ni quasicrystal

The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined by invoking similarities to periodic crystalline phases, diffraction data and the results from ab initio calculations. The structure is modeled by decorations of the canonical cell tiling geometry. The initial decoration model is based on the structure of the Frank-Kasper phase W-TiZrNi, the 1/1 approximant structure of the quasicrystal. The decoration model is optimized using a new method of structural analysis combining a least-squares refinement of diffraction data with results from ab initio calculations. The resulting structural model of icosahedral Ti-Zr-Ni is interpreted as a simple decoration rule and structural details are discussed.Comment: 12 pages, 8 figure

Limited Rationality and the Limits of Supply Reduction

Drug markets have been targeted for increasingly tough enforcement yet retail prices for cocaine and heroin fell by 70-80%. No research has explained adequately why prices have fallen. This paper explores the possibility that part of the explanation may lie in the failure of drug dealers to respond to risks the way the simplest rational actor models might predict