Quantum Monte Carlo study of the Ne atom and the Ne+ ion

We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered

Crossbred dairy cattle productivity in Arsi region, Ethiopia

Presents results of analyses carried out on a range of performance traits and productivity estimates for indigenous Arsi & Zebu cattle and their crosses with Jersey & Friesian, maintained for milk production at Asela station & on smallholder farms in the Arsi region of Ethiopia; includes data on age at first calving, calving interval, breeding efficiency, milk yield & composition and body weight

Accurate structure factors from pseudopotential methods

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R. Trail and D. M. Bird, Phys. Rev. B {\bf 60}, 7863 (1999)] a method has been developed for obtaining an accurate all-electron charge density from a first principles pseudopotential calculation by reconstructing the core region of an atom of choice. Here this method is applied to bulk silicon, and structure factors are derived and compared with experimental and Full-potential Linear Augmented Plane Wave results (FLAPW). We also compare with the result of assuming the core region is spherically symmetric, and with the result of constructing a charge density from the pseudo-valence density + frozen core electrons. Neither of these approximations provide accurate charge densities. The aspherical reconstruction is found to be as accurate as FLAPW results, and reproduces the residual error between the FLAPW and experimental results.Comment: 6 Pages, 3 figure

Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals

We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple Gaussian form. The Gaussian exponents are optimized by directly minimizing the diffusion quantum Monte Carlo energy. We have carefully investigated and sought to minimize the potential biases in our Monte Carlo results. We conclude that the uniform electron gas undergoes a transition from a ferromagnetic fluid to a body-centered-cubic Wigner crystal at r_s=106+/-1. The diffusion quantum Monte Carlo results are compared with those from Hartree-Fock and Hartree theory in order to understand the role played by exchange and correlation in Wigner crystals. We also study "floating" Wigner crystals and give results for their pair-correlation functions

Preliminary site report for the 2005 ICDP-USGS deep corehole in the Chesapeake Bay impact crater

First report for the ICDP-USGS 1.7-km-deep corehole drilled into the central part of the Chesapeake Bay impact crater during 2005

Downscaling a Global Climate Model to Simulate Climate Change Impacts on U.S. Regional and Urban Air Quality

Climate change can exacerbate future regional air pollution events by making conditions more favorable to form high levels of ozone. In this study, we use spectral nudging with WRF to downscale NASA earth system GISS modelE2 results during the years 2006 to 2010 and 2048 to 2052 over the continental United States in order to compare the resulting meteorological fields from the air quality perspective during the four seasons of five-year historic and future climatological periods. GISS results are used as initial and boundary conditions by the WRF RCM to produce hourly meteorological fields. The downscaling technique and choice of physics parameterizations used are evaluated by comparing them with in situ observations. This study investigates changes of similar regional climate conditions down to a 12km by 12km resolution, as well as the effect of evolving climate conditions on the air quality at major U.S. cities. The high resolution simulations produce somewhat different results than the coarse resolution simulations in some regions. Also, through the analysis of the meteorological variables that most strongly influence air quality, we find consistent changes in regional climate that would enhance ozone levels in four regions of the U.S. during fall (Western U.S., Texas, Northeastern, and Southeastern U.S), one region during summer (Texas), and one region where changes potentially would lead to better air quality during spring (Northeast). We also find that daily peak temperatures tend to increase in most major cities in the U.S. which would increase the risk of health problems associated with heat stress. Future work will address a more comprehensive assessment of emissions and chemistry involved in the formation and removal of air pollutants

Unrestricted Hartree-Fock theory of Wigner crystals

We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \geq 1.44$ in two dimensions and $r_s \geq 4.5$ in three dimensions. The correlation energies of the Wigner crystal phases are considerably smaller than those of the fluid phases at the same density.Comment: 4 pages, 5 figure

Evaluation of criteria of trypanotolerance

Evaluates teh criteria for trypanotolerance including three related characterstics, v.z. the ability to control parasitaemia, the ability to control anaemia, and the ability to develop an effective immune response