The limitations of Slater's element-dependent exchange functional from analytic density functional theory

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional theory, is reviewed. Variational fitting can be extended to the resolution of identity method,where variationality then refers to the error in each two electron integral and not to the total energy. It is proposed that the appropriate fitting functions be charge neutral and that all ab initio energies be evaluated using two-center fits of the two-electron integrals. The SR method has its root in the Slater's Xalpha method and permits an arbitrary scaling of the Slater-Gaspar-Kohn-Sham exchange-correlation potential around each atom in the system. Of several ways of choosing the scaling factors (Slater's exchange parameters), two most obvious are the Hartree-Fock (HF), alpha_HF, values and the exact atomic, alpha_EA, values. The performance of this simple analytic model with both sets for atomization energies of G2 set of 148 molecules is better than the local density approximation or the HF theory, although the errors in atomization energy are larger than the target chemical accuracy. To improve peformance for atomization energies, the SR method is reparametrized to give atomization energies of 148 molecules to be comparbale to those obtained by one of the most widely used generalized gradient approximations. The mean absolute error in ionization potentials of 49 atoms and molecules is about 0.5 eV and that in bond distances of 27 molecules is about 0.02 Angstrom. The overall good performance of the computationally efficient SR method using any reasonable set of alpha values makes it a promising method for study of large systems.Comment: 33 pages, Uses RevTex, to appear in The Journal of Chemical Physic

An eclipsing post common-envelope system consisting of a pulsating hot subdwarf B star and a brown dwarf companion

Hot subdwarf B stars (sdBs) are evolved, core helium-burning objects located on the extreme horizontal branch. Their formation history is still puzzling as the sdB progenitors must lose nearly all of their hydrogen envelope during the red-giant phase. About half of the known sdBs are in close binaries with periods from 1.2 h to a few days, a fact that implies they experienced a common-envelope phase. Eclipsing hot subdwarf binaries (also called HW Virginis systems) are rare but important objects for determining fundamental stellar parameters. Even more significant and uncommon are those binaries containing a pulsating sdB, as the mass can be determined independently by asteroseismology. Here we present a first analysis of the eclipsing hot subdwarf binary V2008-1753. The light curve shows a total eclipse, a prominent reflection effect, and low--amplitude pulsations with periods from 150 to 180 s. An analysis of the light-- and radial velocity (RV) curves indicates a mass ratio close to $q = 0.146$, an RV semi-amplitude of $K=54.6 \,\rm kms^{-1}$, and an inclination of $i=86.8^\circ$. Combining these results with our spectroscopic determination of the surface gravity, $\log \,g = 5.83$, the best--fitting model yields an sdB mass of 0.47$M_{\rm \odot}$ and a companion mass of $69 M_{\rm Jup}$. As the latter mass is below the hydrogen-burning limit, V2008-1753 represents the first HW Vir system known consisting of a pulsating sdB and a brown dwarf companion. Consequently, it holds great potential for better constraining models of sdB binary evolution and asteroseismology.Comment: 9 pages, 8 figures, accepted for A&

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute error in the total energies thus determined for the G2 set of 56 molecules is about 16 kcal/mol, comparable to or better than some popular pure and hybrid density functional models.Comment: 5 pages, REVTE

Bacteria of cooked meat

Citation: Dunlap, Olive B. Bacteria of cooked meat. Senior thesis, Kansas State Agricultural College, 1905.Morse Department of Special CollectionsIntroduction: It has come to be known as a universal fact that bacteria are present and can live, thrive and grow in almost any climate in which man and animals can live except in the far north. When conditions become unfavorable for their growth they form spores which resist the action of heat and cold to a far greater extent than do bacteria. Bacteria are not found in the blood of the normal healthy animal but how many of our domestic, animals are found to be perfectly sound and healthy. Out of almost every herd of cattle there will be found some animals which are diseased. I mention cattle not because they are the only animals which are subject to the infection of path - genic bacteria, for they are not, all animals are more or less subject to their action, but because cattle are such a universal source of seat for food. It is on account of the fact that people are thrown so at the mercy of ignorant and sometimes even dishonest butchers that they (the people) should be extremely careful from wham they purchase meat d also in the preparation, of the meat for the table. Most people think that by going through a process which is termed cooking bacteria will be killed. But in a majority of cases the meat is not thoroughly cooked and the organisms are not destroyed. Animals may become infected either by inhalation of contaminated air or by ingestion of any fluid or solid containing pathogenic bacteria. A great many people have the mistaken idea that anything which an animal will eat is good enough for them, and consequently all of the kitchen refuse is thrown into a common receptacle and often allowed to collect there for a day or two when it is taken and fed to the animals

THE DISORDERED REGULATION OF CALCINEURIN: HOW CALMODULIN-INDUCED REGULATORY DOMAIN STRUCTURAL CHANGES LEAD TO THE ACTIVATION OF CALCINEURIN

Calcineurin (CaN) is a highly regulated Ser/Thr protein phosphatase that plays critical roles in learning and memory, cardiac development and function, and immune system activation. Alterations in CaN regulation contribute to multiple disease states such as Down syndrome, cardiac hypertrophy, Alzheimer’s disease, and autoimmune disease. In addition, CaN is the target of the immunosuppressant drugs FK506 and cyclosporin A. Despite its importance, CaN regulation is not well understood on a molecular level. Full CaN activation requires binding of calcium-loaded calmodulin (CaM), however little is known about how CaM binding releases CaN’s autoinhibitory domain from the active site. Previous work has demonstrated that the regulatory domain of CaN (RD) is disordered. The binding of CaM to CaN results in RD folding. Folding of the RD in turn causes the autoinhibitory domain (AID) located C-terminal to the RD to be ejected from CaN’s active site. This binding-induced disorder-to-order transition is responsible for the activation of CaN by CaM. In this work, we explore the nature of the disorder in the RD and its transition to an ordered state, demonstrating that the RD exists in a compact disordered state that undergoes further compaction upon CaM binding. We also demonstrate that a single CaM molecule is responsible for binding to and activating CaN. Finally, we determine that the CaM binding to CaN induces an amphipathic helix (the distal helix) C-terminal to the CaM binding region. The distal helix undergoes a hairpin-like chain reversal in order to interact with the surface of CaM, resulting in the removal of the AID from CaN’s active site. We employ site-directed mutagenesis, size-exclusion chromatography, protein crystallography, circular dichroism spectroscopy, fluorescence anisotropy and correlation spectroscopy, and phosphatase activity assays to investigate the ordering of CaN’s regulatory domain, the stoichiometry of CaN:CaM binding, and the impact of the distal helix on CaM activation of CaN

Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory

The static dielectric response of C60, C180, C240, C540, C720, C960, C1500, and C2160 fullerenes is characterized by an all-electron density-functional method. First, the screened polarizabilities of C60, C180, C240, and C540, are determined by the finite-field method using Gaussian basis set containing 35 basis functions per atom. In the second set of calculations, the unscreened polarizabilities are calculated for fullerenes C60 through C2160 from the self-consistent Kohn-Sham orbitals and eigen-values using the sum-over-states method. The approximate screened polarizabilities, obtained by applying a correction determined within linear response theory show excellent agreement with the finite-field polarizabilities. The static dipole polarizability per atom in C2160 is (4 Angstrom^3) three times larger than that in C60 (1.344 Angstrom^3). Our results reduce the uncertainty in various theoretical models used previously to describe the dielectric response of fullerenes and show that quantum size effects in polarizability are significantly smaller than previously thought.Comment: RevTex, 3 figure

Appraisal of groundwater in storage in the Ogallala aquifer beneath the Duncan Ranch, Hutchinson and Roberts Counties, Texas

This study assesses and evaluates groundwater storage in the Ogallala aquifer beneath Duncan Ranch in Hutchinson and Roberts Counties, Texas. Data used for mapping the base and water table of the Ogallala aquifer included results from 10 boreholes drilled on Duncan Ranch, water-level readings at nearby wells, data on the elevation of the top of red beds in the vicinity of Duncan Ranch, and parameters mapped in the regional computer model of the Ogallala aquifer. Gamma and resistivity logs from the 10 Duncan Ranch boreholes were used as a basis for estimating water quality. A best estimate of the volume of water in place in sands and gravels of the Ogallala aquifer beneath Duncan Ranch is 380,000 acre-feet. Different estimates of porosity give a range in water volume from approximately 320,000 to 440,000 acre-feet. The best estimate is the midpoint of this range, calculated within each section on Duncan Ranch. Chloride (Cl) concentration estimated for a subset of this volume averages 85 mg/L. Because the resistivity method overestimates Cl concentration of less than 15 mg/L, the true average is probably less than 85 mg/L. All of this water volume might not be recoverable. Hydrogeologic modeling would provide a technical basis for evaluating the performance of various well-field scenarios but was beyond the scope of this study.Bureau of Economic Geolog

Distribution of averages in a correlated Gaussian medium as a tool for the estimation of the cluster distribution on size

Calculation of the distribution of the average value of a Gaussian random field in a finite domain is carried out for different cases. The results of the calculation demonstrate a strong dependence of the width of the distribution on the spatial correlations of the field. Comparison with the simulation results for the distribution of the size of the cluster indicates that the distribution of an average field could serve as a useful tool for the estimation of the asymptotic behavior of the distribution of the size of the clusters for "deep" clusters where value of the field on each site is much greater than the rms disorder.Comment: 15 pages, 6 figures, RevTe