Orbital-Free Density Functional Theory: Kinetic Potentials and Ab-Initio Local Pseudopotentials

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to calculate this directly from the electron density by approximating the universal but unknown kinetic energy density functional. However simple local approximations are inaccurate and it has proved very difficult to devise generally accurate nonlocal approximations. We focus instead on the kinetic potential, the functional derivative of the kinetic energy DF, which appears in the Euler equation for the electron density. We argue that the kinetic potential is more local and more amenable to simple physically motivated approximations in many relevant cases, and describe two pathways by which the value of the kinetic energy can be efficiently calculated. We propose two nonlocal orbital free kinetic potentials that reduce to known exact forms for both slowly varying and rapidly varying perturbations and also reproduce exact results for the linear response of the density of the homogeneous system to small perturbations. A simple and systematic approach for generating accurate and weak ab-initio local pseudopotentials which produce a smooth slowly varying valence component of the electron density is proposed for use in orbital free DF calculations of molecules and solids. The use of these local pseudopotentials further minimizes the possible errors from the kinetic potentials. Our theory yields results for the total energies and ionization energies of atoms, and for the shell structure in the atomic radial density profiles that are in very good agreement with calculations using the full Kohn-Sham theory.Comment: To be published in Phys. Rev.

Mice lacking C1q or C3 show accelerated rejection of minor H disparate skin grafts and resistance to induction of tolerance

Complement activation is known to have deleterious effects on organ transplantation. On the other hand, the complement system is also known to have an important role in regulating immune responses. The balance between these two opposing effects is critical in the context of transplantation. Here, we report that female mice deficient in C1q (C1qa(−/−)) or C3 (C3(−/−)) reject male syngeneic grafts (HY incompatible) at an accelerated rate compared with WT mice. Intranasal HY peptide administration, which induces tolerance to syngeneic male grafts in WT mice, fails to induce tolerance in C1qa(−/−) or C3(−/−) mice. The rejection of the male grafts correlated with the presence of HY D(b)Uty-specific CD8(+) T cells. Consistent with this, peptide-treated C1qa(−/−) and C3(−/−) female mice rejecting male grafts exhibited more antigen-specific CD8(+)IFN-γ(+) and CD8(+)IL-10(+) cells compared with WT females. This suggests that accumulation of IFN-γ- and IL-10-producing T cells may play a key role in mediating the ongoing inflammatory process and graft rejection. Interestingly, within the tolerized male skin grafts of peptide-treated WT mice, IFN-γ, C1q and C3 mRNA levels were higher compared to control female grafts. These results suggest that C1q and C3 facilitate the induction of intranasal tolerance

Models for Enhanced Absorption in Inhomogeneous Superconductors

We discuss the low-frequency absorption arising from quenched inhomogeneity in the superfluid density rho_s of a model superconductor. Such inhomogeneities may arise in a high-T_c superconductor from a wide variety of sources, including quenched random disorder and static charge density waves such as stripes. Using standard classical methods for treating randomly inhomogeneous media, we show that both mechanisms produce additional absorption at finite frequencies. For a two-fluid model with weak mean-square fluctuations <(d rho_s)^2 > in rho_s and a frequency-independent quasiparticle conductivity, the extra absorption has oscillator strength proportional to the quantity <(d rho_s)^2>/rho_s, as observed in some experiments. Similar behavior is found in a two-fluid model with anticorrelated fluctuations in the superfluid and normal fluid densities. The extra absorption typically occurs as a Lorentzian centered at zero frequency. We present simple model calculations for this extra absorption under conditions of both weak and strong fluctuations. The relation between our results and other model calculations is briefly discussed

Influence of age, reproductive cycling status, and menstruation on the vaginal microbiome in baboons (Papio anubis)

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/111197/1/ajp22378.pd

Application of bifurcation methods for the prediction of low-speed aircraft ground performance

The design of aircraft for ground maneuvers is an essential part in satisfying the demanding requirements of the aircraft operators. Extensive analysis is done to ensure that a new civil aircraft type will adhere to these requirements, for which the nonlinear nature of the problem generally adds to the complexity of such calculations. Small perturbations in velocity, steering angle, or brake application may lead to significant differences in the final turn widths that can be achieved. Here, the U-turn maneuver is analyzed in detail, with a comparison between the two ways in which this maneuver is conducted. A comparison is also made between existing turn-width prediction methods that consist mainly of geometric methods and simulations and a proposed new method that uses dynamical systems theory. Some assumptions are made with regard to the transient behavior, for which it is shown that these assumptions are conservative when an upper bound is chosen for the transient distance. Furthermore, we demonstrate that the results from the dynamical systems analysis are sufficiently close to the results from simulations to be used as a valuable design tool. Overall, dynamical systems methods provide an order-of-magnitude increase in analysis speed and capability for the prediction of turn widths on the ground when compared with simulations. Nomenclature co = oleo damping coefficient, N s2 =m2 cz = tire vertical damping coefficient Fco = damping force in oleo due to the orifice,

DR-Cache: Distributed Resilient Caching with Latency Guarantees

The dominant application in today’s Internet is content streaming, which is increasingly relying on caches to meet the stringent conditions on the latency between content servers and end-users. These systems routinely face the challenges of limited bandwidth capacities and network server failures, which degrade caching performance. In this paper, we study the problem of optimally allocating content over a resilient caching network, in which each cache may fail under some situations. Given content request rates and multiple routing paths, we formulate an optimization problem to maximize the expected caching gain, i.e., the reduction of latency due to intermediate caching. The offline version of this problem is NP-hard. We first propose a centralized, offline algorithm and show that a solution with (1-1/e) approximation ratio to the optimal can be constructed. We then propose a distributed ascent algorithm based on the concave relaxation of the expected gain. Informed by the results of our analysis, we finally propose a distributed resilient caching algorithm (DR-Cache) that is simple and adaptive to network failures. We show numerically that DR-Cache significantly outperforms other candidate algorithms under synthetic requests, as well as real world traces over a class of network topologies

Pion-nucleus optical potential valid up to the DELTA-resonance region

We present in this article an optical potential for the $\pi$-nucleus interaction that can be used in various studies involving $\pi$-nucleus channels. Based on earlier treatments of the low energy $\pi$-nucleus optical potential, we have derived a potential expression applicable from threshold up to the $\Delta$-resonance region. We extracted the impulse approximation form for this potential from the $\pi-N$ scattering amplitude and then added to it kinematical and physical corrections. The kinematic corrections arise from transforming the impulse approximation expression from the $\pi-N$ center of mass frame to the $\pi$-nucleus center of mass frame, while the physical corrections arise mostly from the many-body nature of the $\pi$-nucleus interaction. By taking advantage of the experimental progress in our knowledge of the $\pi-N$ process, we have updated earlier treatments with parameters calculated from state-of-the-art experimental measurements.Comment: 23 pages, 12 figures. Accepted for publication in Physical Review

The integral monodromy of hyperelliptic and trielliptic curves

We compute the \integ/\ell and \integ_\ell monodromy of every irreducible component of the moduli spaces of hyperelliptic and trielliptic curves. In particular, we provide a proof that the \integ/\ell monodromy of the moduli space of hyperelliptic curves of genus $g$ is the symplectic group \sp_{2g}(\integ/\ell). We prove that the \integ/\ell monodromy of the moduli space of trielliptic curves with signature $(r,s)$ is the special unitary group \su_{(r,s)}(\integ/\ell\tensor\integ[\zeta_3])

Scheme for generating entangled states of two field modes in a cavity

This paper considers a two-level atom interacting with two cavity modes with equal frequencies. Applying a unitary transformation, the system reduces to the analytically solvable Jaynes-Cummings model. For some particular field states, coherent and squeezed states, the transformation between the two bare basis's, related by the unitary transformation, becomes particularly simple. It is shown how to generate, the highly non-classical, entangled coherent states of the two modes, both in the zero and large detuning cases. An advantage with the zero detuning case is that the preparation is deterministic and no atomic measurement is needed. For the large detuning situation a measurement is required, leaving the field in either of two orthogonal entangled coherent states.Comment: Accepted in J. Mod. Opt.; 12 pages; Replaced with revised version. Extended discussion of experimental realizations, earlier studies in the field and on the frequency dependence in the adiabatic eliminatio