Optimal basis set for electronic structure calculations in periodic systems

An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a single (i.e., common to all points in the Brillouin zone) basis set for the expansion of the electronic orbitals. Considerations from k.p-approximation theory help to understand the efficiency of the method. The accuracy and the convergence properties of the method as a function of the optimal basis set size are analyzed for a test calculation on a 16-atom Na supercell.

Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional study

Hydrogen bonding in clusters and extended layers of squaric acid molecules has been investigated by density functional computations. Equilibrium geometries, harmonic vibrational frequencies, and energy barriers for proton transfer along hydrogen bonds have been determined using the Car-Parrinello method. The results provide crucial parameters for a first principles modeling of the potential energy surface, and highlight the role of collective modes in the low-energy proton dynamics. The importance of quantum effects in condensed squaric acid systems has been investigated, and shown to be negligible for the lowest-energy collective proton modes. This information provides a quantitative basis for improved atomistic models of the order-disorder and displacive transitions undergone by squaric acid crystals as a function of temperature and pressure. (C) 2001 American Institute of Physics.

A SuperWASP search for additional transiting planets in 24 known systems

We present results from a search for additional transiting planets in 24 systems already known to contain a transiting planet. We model the transits due to the known planet in each system and subtract these models from light curves obtained with the SuperWASP (Wide Angle Search for Planets) survey instruments. These residual light curves are then searched for evidence of additional periodic transit events. Although we do not find any evidence for additional planets in any of the planetary systems studied, we are able to characterize our ability to find such planets by means of Monte Carlo simulations. Artificially generated transit signals corresponding to planets with a range of sizes and orbital periods were injected into the SuperWASP photometry and the resulting light curves searched for planets. As a result, the detection efficiency as a function of both the radius and orbital period of any second planet is calculated. We determine that there is a good (>50 per cent) chance of detecting additional, Saturn-sized planets in P ~ 10 d orbits around planet-hosting stars that have several seasons of SuperWASP photometry. Additionally, we confirm previous evidence of the rotational stellar variability of WASP-10, and refine the period of rotation. We find that the period of the rotation is 11.91 +/- 0.05 d, and the false alarm probability for this period is extremely low (~10-13).

Hierarchical coordination of periodic genes in the cell cycle of Saccharomyces cerevisiae

Background: Gene networks are a representation of molecular interactions among genes or products thereof and, hence, are forming causal networks. Despite intense studies during the last years most investigations focus so far on inferential methods to reconstruct gene networks from experimental data or on their structural properties, e.g., degree distributions. Their structural analysis to gain functional insights into organizational principles of, e.g., pathways remains so far under appreciated.

Artificial Impedance Surfaces for Reduced Dispersion in Antenna Feeding Systems

An impedance surface is presented that reduces the dispersion experienced upon propagation of broadband pulses within rectangular waveguides. The surface impedance is selected so that, within a frequency range, the transverse resonance condition is satisfied for longitudinal wavenumber that varies linearly with frequency. A synthesis procedure for practical surface topologies consisting of periodic dipole arrays is described. An example involving a finite structure is employed to illustrate the reduced dispersion. Numerical simulation results obtained from in-house mode-matching method as well as HFSS are presented. A prototype is fabricated and tested experimentally validating the theoretical predictions.

A Reliability Assessment Approach For Integrated Transportation and Electrical Power Systems Incorporating Electric Vehicles

With the increasing utilization of electric vehicles (EVs), transportation systems and electrical power systems are becoming increasingly coupled. However, the interaction between these two kinds of systems are not well captured, especially from the perspective of transportation systems. This paper studies the reliability of integrated transportation and electrical power system (ITES). A bidirectional EV charging control strategy is first demonstrated to model the interaction between the two systems. Thereafter, a simplified transportation system model is developed, whose high efficiency makes the reliability assessment of the ITES realizable with an acceptable accuracy. Novel transportation system reliability indices are then defined from the view point of EV’s driver. Based on the charging control model and the transportation simulation method, a daily periodic quasi sequential reliability assessment method is proposed for the ITES system. Case studies based on RBTS system demonstrate that bidirectional charging controls of EVs will benefit the reliability of power systems, while decrease the reliability of EVs travelling. Also, the optimal control strategy can be obtained based on the proposed method. Finally, case studies are performed based on a large scale test system to verify the practicability of the proposed method.