Fully selfconsistent GW calculations for molecules

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the projector augmented wave (PAW) method using a basis set of Wannier functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0.5 eV for DFT-PBE, DFT-PBE0, HF, G$_0$W$_0$[HF], and selfconsistent GW, respectively. This shows that although electronic screening is weak in molecular systems its inclusion at the GW level reduces the error in the IP by up to 50% relative to unscreened HF. In general GW overscreens the HF energies leading to underestimation of the IPs. The best IPs are obtained from one-shot G$_0$W$_0$ calculations based on HF since this reduces the overscreening. Finally, we find that the inclusion of core-valence exchange is important and can affect the excitation energies by as much as 1 eV.Comment: 10 pages, 5 figure

Rate theory for correlated processes: Double-jumps in adatom diffusion

We study the rate of activated motion over multiple barriers, in particular the correlated double-jump of an adatom diffusing on a missing-row reconstructed Platinum (110) surface. We develop a Transition Path Theory, showing that the activation energy is given by the minimum-energy trajectory which succeeds in the double-jump. We explicitly calculate this trajectory within an effective-medium molecular dynamics simulation. A cusp in the acceptance region leads to a sqrt{T} prefactor for the activated rate of double-jumps. Theory and numerical results agree

Bi spectral extraction through elliptic neutron guides

In this paper we present the results of investigating a suggested guide extraction system utilizing both a thermal and a cold moderator at the same time, the so called bi spectral extraction. Here, the thermal moderator has line of sight to the sample position, and the neutrons from the cold source are reflected by a supermirror towards the sample. The work is motivated by the construction of the European Spallation Source ESS but the results are general and can be used at any neutron source. Due to the long pulse structure, most instruments at ESS will be long, often exceeding 50 m from moderator to detector. We therefore investigate the performance of bi spectral extraction for instrument lengths of 30 m, 56 m, 81 m and 156 m. In all these cases, our results show that we can utilize both moderators and thus high intensity in a wide wavelength band in the same instrument at a cost of flux of 5 30 for neutrons with wavelength larger than 1 . In general, the divergence distribution is smooth at the sample position for all wavelength

Dynamic rotor mode in antiferromagnetic nanoparticles

We present experimental, numerical, and theoretical evidence for a new mode of antiferromagnetic dynamics in nanoparticles. Elastic neutron scattering experiments on 8 nm particles of hematite display a loss of diffraction intensity with temperature, the intensity vanishing around 150 K. However, the signal from inelastic neutron scattering remains above that temperature, indicating a magnetic system in constant motion. In addition, the precession frequency of the inelastic magnetic signal shows an increase above 100 K. Numerical Langevin simulations of spin dynamics reproduce all measured neutron data and reveal that thermally activated spin canting gives rise to a new type of coherent magnetic precession mode. This "rotor" mode can be seen as a high-temperature version of superparamagnetism and is driven by exchange interactions between the two magnetic sublattices. The frequency of the rotor mode behaves in fair agreement with a simple analytical model, based on a high temperature approximation of the generally accepted Hamiltonian of the system. The extracted model parameters, as the magnetic interaction and the axial anisotropy, are in excellent agreement with results from Mossbauer spectroscopy

A real-space grid implementation of the Projector Augmented Wave method

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for representing wave functions, densities and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of twenty small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.Comment: 13 pages, 3 figures, accepted for publication in Physical Review

Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions

Advanced tracking systems design and analysis

The results of an assessment of several types of high-accuracy tracking systems proposed to track the spacecraft in the National Aeronautics and Space Administration (NASA) Advanced Tracking and Data Relay Satellite System (ATDRSS) are summarized. Tracking systems based on the use of interferometry and ranging are investigated. For each system, the top-level system design and operations concept are provided. A comparative system assessment is presented in terms of orbit determination performance, ATDRSS impacts, life-cycle cost, and technological risk

Bayesian Error Estimation in Density Functional Theory

We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors relative to experiment on calculated quantities like binding energies, bond lengths, and vibrational frequencies. It is demonstrated that the error bars on energy differences may vary by orders of magnitude for different systems in good agreement with existing experience.Comment: 5 pages, 3 figure

HIV/AIDS-associated beliefs and practices relating to diet and work in southeastern Uganda

To explore beliefs relating to diet, work, and HIV/AIDS among the Busoga of rural southeastern Uganda, a cross-sectional survey of 322 adults was conducted in 2007 in Mayuge district, Uganda. Of these adults, 56 were HIV-infected, 120 had a family member with HIV/AIDS, and 146 were in households without HIV-infected members. More than 74.2% of the adults knew someone with HIV/AIDS, and more than 90% correctly identified transmission modes and prevention methods of HIV. In total, 93.2% believed that a person with HIV should work fewer hours to conserve energy but all the three participant groups reported the same working hours. Also, 91.6% believed that a person with HIV infection should eat special nutritious foods, and the participants with HIV infection reported eating more fruits (p=0.020) and vegetables (p=0.012) than other participants. The participants expressed a consistent set of health beliefs about practices relating to HIV/AIDS