Recent advances in the theory of polarization and the development of linear-scaling methods have revitalized interest in the use of Wannier functions for obtaining a localized orbital picture within a periodic supercell. To examine complex chemical systems it is imperative for the localization procedure to be efficient; on the other hand, the method should also be simple and general. Motivated to meet these requirements we derive in this paper a spread functional to be minimized as a starting point for obtaining maximally localized Wannier functions through a unitary transformation. The functional turns out to be equivalent to others discussed in the literature with the difference of being valid in simulation supercells of arbitrary symmetry in the ⌫-point approximation. To minimize the spread an iterative scheme is developed and very efficient optimization methods, such as conjugate gradient, direct inversion in the iterative subspace, and preconditioning are applied to accelerate the convergence. The iterative scheme is quite general and is shown to work also for methods first developed for finite systems ͑e.g., Pipek-Mezey, Boys-Foster͒. The applications discussed range from crystal structures such as Si to isolated complex molecules and are compared to previous investigations on this subject.

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Measurements of inclusive charged-hadron transverse-momentum and pseudorapidity distributions are presented for proton-proton collisions at √ s = 0.9 and 2.36 TeV. The data were collected with the CMS detector during the LHC commissioning in December 2009. For non-single-diffractive interactions, the average charged-hadron transverse momentum is measured to be 0.46 ± 0.01 (stat.) ± 0.01 (syst.) GeV/c at 0.9 TeV and 0.50 ± 0.01 (stat.) ± 0.01 (syst.) GeV/c at 2.36 TeV, for pseudorapidities between −2.4 and +2.4. At these energies, the measured pseudorapidity densities in the central region, dN ch /dη| |η|<0.5 , are 3.48 ± 0.02 (stat.) ± 0.13 (syst.) and 4.47 ± 0.04 (stat.) ± 0.16 (syst.), respectively. The results at 0.9 TeV are in agreement with previous measurements and confirm the expectation of near equal hadron production in pp and pp collisions. The results at 2.36 TeV represent the highest-energy measurements at a particle collider to date.

We present a numerical study of classical particles diffusing on a solid surface. The particles' motion is modeled by an underdamped Langevin equation with ordinary thermal noise. The particlesurface interaction is described by a periodic or a random two dimensional potential. The model leads to a rich variety of different transport regimes, some of which correspond to anomalous diffusion such as has recently been observed in experiments and Monte Carlo simulations. We show that this anomalous behavior is controlled by the friction coefficient, and stress that it emerges naturally in a system described by ordinary canonical Maxwell-Boltzmann statistics.

The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves basis, and the electron-core interactions are described using pseudopotentials. We consider a disperse phase of the adsorbate comprising one Li atom for each 16 graphite surface cells, in a slab geometry. The close contact between the Li nucleus and the graphene plane results in a relatively large binding energy (larger than 1.1 eV). A detailed analysis of the electronic charge distribution, density difference distribution, and band structures indicates that one valence electron is entirely transferred from the atom to the surface, which gives rise to a strong interaction between the resulting lithium ion and the cloud of pi electrons in the substrate. We show that it is possible to explain the differences in the binding of Li, Na, and K adatoms on graphite considering the properties of the corresponding cation/aromatic complexes.

Note: This article is part of the JCP Special Topic on Electronic Structure Software.

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Search of novel two-dimensional giant Rashba semiconductors is a crucial step in the development of the forthcoming nano-spintronics technology. Using first-principle calculations, we study a stable two-dimensional crystal phase of BiSb having buckled honeycomb lattice geometry, which is yet unexplored. The phonon, room temperature molecular dynamics and elastic constant calculations verify the dynamical and mechanical stability of the monolayer at 0 K and at room temperature. The calcu-