Quasiparticle and Optical Properties of Rutile and Anatase TiO2_{2}

Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon coupling is not explicitly considered. In the GW method, several approximations are compared and it is found that inclusion of the full frequency dependence as well as explicit treatment of the Ti semicore states are essential for accurate calculation of the quasiparticle energy band gap. The calculated quasiparticle energies are in good agreement with available photoemission and inverse photoemission experiments. The results of the GW calculations, together with the calculated static screened Coulomb interaction, are utilized in the Bethe-Salpeter equation to calculate the dielectric function $\epsilon_{2}(\omega)$ for both the rutile and anatase structures. The results are in good agreement with experimental observations, particularly the onset of the main absorption features around 4 eV. For comparison to low temperature optical absorption measurements that resolve individual excitonic transitions in rutile, the low-lying discrete excitonic energy levels are calculated with electronic screening only. The lowest energy exciton found in the energy gap of rutile has a binding energy of 0.13 eV. In agreement with experiment, it is not dipole allowed, but the calculated exciton energy exceeds that measured in absorption experiments by about 0.22 eV and the scale of the exciton binding energy is also too large. The quasiparticle energy alignment of rutile is calculated for non-polar (110) surfaces. In the GW approximation, the valence band maximum is 7.8 eV below the vacuum level, showing a small shift from density functional theory results.Comment: Submitted to Physical Review

Bodily attractiveness and egalitarianism are negatively related in males.

Ancestrally, relatively attractive individuals and relatively formidable males may have had reduced incentives to be egalitarian (i.e., to act in accordance with norms promoting social equality). If selection calibrated one's egalitarianism to one's attractiveness/formidability, then such people may exhibit reduced egalitarianism ("observed egalitarianism") and be perceived by others as less egalitarian ("perceived egalitarianism") in modern environments. To investigate, we created 3D body models of 125 participants to use both as a source of anthropometric measurements and as stimuli to obtain ratings of bodily attractiveness and perceived egalitarianism. We also measured observed egalitarianism (via an economic "dictator" game) and indices of political egalitarianism (preference for socialism over capitalism) and "equity sensitivity." Results indicated higher egalitarianism levels in women than in men, and moderate-to-strong negative relationships between (a) attractiveness and observed egalitarianism among men, (b) attractiveness and perceived egalitarianism among both sexes, and (c) formidability and perceived egalitarianism among men. We did not find support for two previously-reported findings: that observed egalitarianism and formidability are negatively related in men, and that wealth and formidability interact to explain variance in male egalitarianism. However, this lack of support may have been due to differences in variable measurement between our study and previous studies

Magneto-optics in pure and defective Ga_{1-x}Mn_xAs from first-principles

The magneto-optical properties of Ga$_{1-x}$Mn$_{x}$As including their most common defects were investigated with precise first--principles density-functional FLAPW calculations in order to: {\em i}) elucidate the origin of the features in the Kerr spectra in terms of the underlying electronic structure; {\em ii}) perform an accurate comparison with experiments; and {\em iii}) understand the role of the Mn concentration and occupied sites in shaping the spectra. In the substitutional case, our results show that most of the features have an interband origin and are only slightly affected by Drude--like contributions, even at low photon energies. While not strongly affected by the Mn concentration for the intermediately diluted range ($x\sim$ 10%), the Kerr factor shows a marked minimum (up to 1.5$^o$) occurring at a photon energy of $\sim$ 0.5 eV. For interstitial Mn, the calculated results bear a striking resemblance to the experimental spectra, pointing to the comparison between simulated and experimental Kerr angles as a valid tool to distinguish different defects in the diluted magnetic semiconductors framework.Comment: 10 pages including 2 figures, submitted to Phys. Rev.

Crystal Interpretation of Kerov-Kirillov-Reshetikhin Bijection II. Proof for sl_n Case

In proving the Fermionic formulae, combinatorial bijection called the Kerov--Kirillov--Reshetikhin (KKR) bijection plays the central role. It is a bijection between the set of highest paths and the set of rigged configurations. In this paper, we give a proof of crystal theoretic reformulation of the KKR bijection. It is the main claim of Part I (math.QA/0601630) written by A. Kuniba, M. Okado, T. Takagi, Y. Yamada, and the author. The proof is given by introducing a structure of affine combinatorial $R$ matrices on rigged configurations.Comment: 45 pages, version for publication. Introduction revised, more explanations added to the main tex

Diffusive propagation of wave packets in a fluctuating periodic potential

We consider the evolution of a tight binding wave packet propagating in a fluctuating periodic potential. If the fluctuations stem from a stationary Markov process satisfying certain technical criteria, we show that the square amplitude of the wave packet after diffusive rescaling converges to a superposition of solutions of a heat equation.Comment: 13 pages (v2: added a paragraph on the history of the problem, added some references, correct a few typos; v3 minor corrections, added keywords and subject classes

Empirical Evaluation of the Parallel Distribution Sweeping Framework on Multicore Architectures

In this paper, we perform an empirical evaluation of the Parallel External Memory (PEM) model in the context of geometric problems. In particular, we implement the parallel distribution sweeping framework of Ajwani, Sitchinava and Zeh to solve batched 1-dimensional stabbing max problem. While modern processors consist of sophisticated memory systems (multiple levels of caches, set associativity, TLB, prefetching), we empirically show that algorithms designed in simple models, that focus on minimizing the I/O transfers between shared memory and single level cache, can lead to efficient software on current multicore architectures. Our implementation exhibits significantly fewer accesses to slow DRAM and, therefore, outperforms traditional approaches based on plane sweep and two-way divide and conquer.Comment: Longer version of ESA'13 pape