The optimal P3M algorithm for computing electrostatic energies in periodic systems

We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic charged systems. To this end we construct an optimal influence function that minimizes the RMS errors in the energies. As a by-product we derive a new real-space cut-off correction term, give a transparent derivation of the systematic errors in terms of Madelung energies, and provide an accurate analytical estimate for the RMS error of the energies. This error estimate is a useful indicator of the accuracy of the computed energies, and allows an easy and precise determination of the optimal values of the various parameters in the algorithm (Ewald splitting parameter, mesh size and charge assignment order).Comment: 31 pages, 3 figure

Microfluidics-based approaches to the isolation of African trypanosomes

African trypanosomes are responsible for significant levels of disease in both humans and animals. The protozoan parasites are free-living flagellates, usually transmitted by arthropod vectors, including the tsetse fly. In the mammalian host they live in the bloodstream and, in the case of human-infectious species, later invade the central nervous system. Diagnosis of the disease requires the positive identification of parasites in the bloodstream. This can be particularly challenging where parasite numbers are low, as is often the case in peripheral blood. Enriching parasites from body fluids is an important part of the diagnostic pathway. As more is learned about the physicochemical properties of trypanosomes, this information can be exploited through use of different microfluidic-based approaches to isolate the parasites from blood or other fluids. Here, we discuss recent advances in the use of microfluidics to separate trypanosomes from blood and to isolate single trypanosomes for analyses including drug screening

Asymptotically exact mean field theory for the Anderson model including double occupancy

The Anderson impurity model for finite values of the Coulomb repulsion $U$ is studied using a slave boson representation for the empty and doubly occupied $f$-level. In order to avoid well known problems with a naive mean field theory for the boson fields, we use the coherent state path integral representation to first integrate out the double occupancy slave bosons. The resulting effective action is linearized using {\bf two-time} auxiliary fields. After integration over the fermionic degrees of freedom one obtains an effective action suitable for a $1/N_f$-expansion. Concerning the constraint the same problem remains as in the infinite $U$ case. For $T \rightarrow 0$ and $N_f \rightarrow \infty$ exact results for the ground state properties are recovered in the saddle point approximation. Numerical solutions of the saddle point equations show that even in the spindegenerate case $N_f = 2$ the results are quite good.Comment: 19, RevTeX, cond-mat/930502

Distinct nature of static and dynamic magnetic stripes in cuprate superconductors

We present detailed neutron scattering studies of the static and dynamic stripes in an optimally doped high-temperature superconductor, La$_2$CuO$_{4+y}$. We find that the dynamic stripes do not disperse towards the static stripes in the limit of vanishing energy transfer. We conclude that the dynamic stripes observed in neutron scattering experiments are not the Goldstone modes associated with the broken symmetry of the simultaneously observed static stripes, but rather that the signals originate from different domains in the sample. These domains may be related by structural twinning, or may be entirely different phases, where the static stripes in one phase are pinned versions of the dynamic stripes in the other. Our results explain earlier observations of unusual dispersions in underdoped La$_{2-x}$Sr$_x$CuO$_{4}$ ($x=0.07$) and La$_{2-x}$Ba$_x$CuO$_{4}$ ($x=0.095$). Our findings are relevant for all compounds exhibiting magnetic stripes, and may thus be a vital part in unveiling the nature of high temperature superconductivity

Many-body GW calculations of ground-state properties: Quasi-2D electron systems and van der Waals forces

We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogeneous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives notably better results than the well-known random-phase approximation, at a similar computational cost. These results establish GW as a superior alternative to standard DFT schemes without the expensive numerical effort required by quantum Monte Carlo simulations

Band Calculation for Ce-compounds on the basis of Dynamical Mean Field Theory

The band calculation scheme for $f$ electron compounds is developed on the basis of the dynamical mean field theory (DMFT) and the LMTO method. The auxiliary impurity problem is solved by a method named as NCA$f^{2}$v', which includes the correct exchange process of the $f^{1} \to f^{2}$ virtual excitation as the vertex correction to the non-crossing approximation (NCA) for the $f^{1} \to f^{0}$ fluctuation. This method leads to the correct magnitude of the Kondo temperature, $T_{\rm K}$, and makes it possible to carry out quantitative DMFT calculation including the crystalline field (CF) and the spin-orbit (SO) splitting of the self-energy. The magnetic excitation spectra are also calculated to estimate $T_{\rm K}$. It is applied to Ce metal and CeSb at T=300 K as the first step. In Ce metal, the hybridization intensity (HI) just below the Fermi energy is reduced in the DMFT band. The photo-emission spectra (PES) have a conspicuous SO side peak, similar to that of experiments. $T_{\rm K}$ is estimated to be about 70 K in $\gamma$-Ce, while to be about 1700 K in $\alpha$-Ce. In CeSb, the double-peak-like structure of PES is reproduced. In addition, $T_{\rm K}$ which is not so low is obtained because HI is enhanced just at the Fermi energy in the DMFT band.Comment: 30pages, 18 figure

Regge Calculus in Teleparallel Gravity

In the context of the teleparallel equivalent of general relativity, the Weitzenbock manifold is considered as the limit of a suitable sequence of discrete lattices composed of an increasing number of smaller an smaller simplices, where the interior of each simplex (Delaunay lattice) is assumed to be flat. The link lengths between any pair of vertices serve as independent variables, so that torsion turns out to be localized in the two dimensional hypersurfaces (dislocation triangle, or hinge) of the lattice. Assuming that a vector undergoes a dislocation in relation to its initial position as it is parallel transported along the perimeter of the dual lattice (Voronoi polygon), we obtain the discrete analogue of the teleparallel action, as well as the corresponding simplicial vacuum field equations.Comment: Latex, 10 pages, 2 eps figures, to appear in Class. Quant. Gra

Magnetic ground state and magnon-phonon interaction in multiferroic h-YMnO3_3

Inelastic neutron scattering has been used to study the magneto-elastic excitations in the multiferroic manganite hexagonal YMnO$_3$. An avoided crossing is found between magnon and phonon modes close to the Brillouin zone boundary in the $(a,b)$-plane. Neutron polarization analysis reveals that this mode has mixed magnon-phonon character. An external magnetic field along the $c$-axis is observed to cause a linear field-induced splitting of one of the spin wave branches. A theoretical description is performed, using a Heisenberg model of localized spins, acoustic phonon modes and a magneto-elastic coupling via the single-ion magnetostriction. The model quantitatively reproduces the dispersion and intensities of all modes in the full Brillouin zone, describes the observed magnon-phonon hybridized modes, and quantifies the magneto-elastic coupling. The combined information, including the field-induced magnon splitting, allows us to exclude several of the earlier proposed models and point to the correct magnetic ground state symmetry, and provides an effective dynamic model relevant for the multiferroic hexagonal manganites.Comment: 12 pages, 10 figure

Highly turbulent solutions of LANS-alpha and their LES potential

We compute solutions of the Lagrangian-Averaged Navier-Stokes alpha-model (LANS) for significantly higher Reynolds numbers (up to Re 8300) than have previously been accomplished. This allows sufficient separation of scales to observe a Navier-Stokes (NS) inertial range followed by a 2nd LANS inertial range. The analysis of the third-order structure function scaling supports the predicted l^3 scaling; it corresponds to a k^(-1) scaling of the energy spectrum. The energy spectrum itself shows a different scaling which goes as k^1. This latter spectrum is consistent with the absence of stretching in the sub-filter scales due to the Taylor frozen-in hypothesis employed as a closure in the derivation of LANS. These two scalings are conjectured to coexist in different spatial portions of the flow. The l^3 (E(k) k^(-1)) scaling is subdominant to k^1 in the energy spectrum, but the l^3 scaling is responsible for the direct energy cascade, as no cascade can result from motions with no internal degrees of freedom. We verify the prediction for the size of the LANS attractor resulting from this scaling. From this, we give a methodology either for arriving at grid-independent solutions for LANS, or for obtaining a formulation of a LES optimal in the context of the alpha models. The fully converged grid-independent LANS may not be the best approximation to a direct numerical simulation of the NS equations since the minimum error is a balance between truncation errors and the approximation error due to using LANS instead of the primitive equations. Furthermore, the small-scale behavior of LANS contributes to a reduction of flux at constant energy, leading to a shallower energy spectrum for large alpha. These small-scale features, do not preclude LANS to reproduce correctly the intermittency properties of high Re flow.Comment: 37 pages, 17 figure

Wild-Type Drosophila melanogaster as a Model Host to Analyze Nitrogen Source Dependent Virulence of Candida albicans

The fungal pathogen Candida albicans is a common cause of opportunistic infections in humans. We report that wild-type Drosophila melanogaster (OrR) flies are susceptible to virulent C. albicans infections and have established experimental conditions that enable OrR flies to serve as model hosts for studying C. albicans virulence. After injection into the thorax, wild-type C. albicans cells disseminate and invade tissues throughout the fly, leading to lethality. Similar to results obtained monitoring systemic infections in mice, well-characterized cph1Δ efg1Δ and csh3Δ fungal mutants exhibit attenuated virulence in flies. Using the OrR fly host model, we assessed the virulence of C. albicans strains individually lacking functional components of the SPS sensing pathway. In response to extracellular amino acids, the plasma membrane localized SPS-sensor (Ssy1, Ptr3, and Ssy5) activates two transcription factors (Stp1 and Stp2) to differentially control two distinct modes of nitrogen acquisition (host protein catabolism and amino acid uptake, respectively). Our results indicate that a functional SPS-sensor and Stp1 controlled genes required for host protein catabolism and utilization, including the major secreted aspartyl protease SAP2, are required to establish virulent infections. By contrast, Stp2, which activates genes required for amino acid uptake, is dispensable for virulence. These results indicate that nutrient availability within infected hosts directly influences C. albicans virulence