A nonparametric empirical Bayes framework for large-scale multiple testing

We propose a flexible and identifiable version of the two-groups model, motivated by hierarchical Bayes considerations, that features an empirical null and a semiparametric mixture model for the non-null cases. We use a computationally efficient predictive recursion marginal likelihood procedure to estimate the model parameters, even the nonparametric mixing distribution. This leads to a nonparametric empirical Bayes testing procedure, which we call PRtest, based on thresholding the estimated local false discovery rates. Simulations and real-data examples demonstrate that, compared to existing approaches, PRtest's careful handling of the non-null density can give a much better fit in the tails of the mixture distribution which, in turn, can lead to more realistic conclusions.Comment: 18 pages, 4 figures, 3 table

Representation of a complex Green function on a real basis: I. General Theory

When the Hamiltonian of a system is represented by a finite matrix, constructed from a discrete basis, the matrix representation of the resolvent covers only one branch. We show how all branches can be specified by the phase of a complex unit of time. This permits the Hamiltonian matrix to be constructed on a real basis; the only duty of the basis is to span the dynamical region of space, without regard for the particular asymptotic boundary conditions that pertain to the problem of interest.Comment: about 40 pages with 5 eps-figure

Developments in new aircraft tire tread materials

Comparative laboratory and field tests were conducted on experimental and state-of-the-art aircraft tire tread materials in a program aimed at seeking new elastomeric materials which would provide improved aircraft tire tread wear, traction, and blowout resistance in the interests of operational safety and economy. The experimental stock was formulated of natural rubber and amorphous vinyl polybutadiene to provide high thermal-oxidative resistance, a characteristic pursued on the premise that thermal oxidation is involved both in the normal abrasion or wear of tire treads and probably in the chain of events leading to blowout failures. Results from the tests demonstrate that the experimental stock provided better heat buildup (hysteresis) and fatigue properties, at least equal wet and dry traction, and greater wear resistance than the state-of-the-art stock

Effect of nonlocal interactions on the disorder-induced zero-bias anomaly in the Anderson-Hubbard model

To expand the framework available for interpreting experiments on disordered strongly correlated systems, and in particular to explore further the strong-coupling zero-bias anomaly found in the Anderson-Hubbard model, we ask how this anomaly responds to the addition of nonlocal electron-electron interactions. We use exact diagonalization to calculate the single-particle density of states of the extended Anderson-Hubbard model. We find that for weak nonlocal interactions the form of the zero-bias anomaly is qualitatively unchanged. The energy scale of the anomaly continues to be set by an effective hopping amplitude renormalized by the nonlocal interaction. At larger values of the nonlocal interaction strength, however, hopping ceases to be a relevant energy scale and higher energy features associated with charge correlations dominate the density of states.Comment: 9 pages, 7 figure

Space-Time Approach to Scattering from Many Body Systems

We present scattering from many body systems in a new light. In place of the usual van Hove treatment, (applicable to a wide range of scattering processes using both photons and massive particles) based on plane waves, we calculate the scattering amplitude as a space-time integral over the scattering sample for an incident wave characterized by its correlation function which results from the shaping of the wave field by the apparatus. Instrument resolution effects - seen as due to the loss of correlation caused by the path differences in the different arms of the instrument are automatically included and analytic forms of the resolution function for different instruments are obtained. The intersection of the moving correlation volumes (those regions where the correlation functions are significant) associated with the different elements of the apparatus determines the maximum correlation lengths (times) that can be observed in a sample, and hence, the momentum (energy) resolution of the measurement. This geometrical picture of moving correlation volumes derived by our technique shows how the interaction of the scatterer with the wave field shaped by the apparatus proceeds in space and time. Matching of the correlation volumes so as to maximize the intersection region yields a transparent, graphical method of instrument design. PACS: 03.65.Nk, 3.80 +r, 03.75, 61.12.BComment: Latex document with 6 fig

Derivatives of spin dynamics simulations

We report analytical equations for the derivatives of spin dynamics simulations with respect to pulse sequence and spin system parameters. The methods described are significantly faster, more accurate and more reliable than the finite difference approximations typically employed. The resulting derivatives may be used in fitting, optimization, performance evaluation and stability analysis of spin dynamics simulations and experiments. Keywords: NMR, EPR, simulation, analytical derivatives, optimal control, spin chemistry, radical pair.Comment: Accepted by The Journal of Chemical Physic

A next-generation inverse-geometry spallation-driven ultracold neutron source

The physics model of a next-generation spallation-driven high-current ultracold neutron (UCN) source capable of delivering an extracted UCN rate of around an-order-of-magnitude higher than the strongest proposed sources, and around three-orders-of-magnitude higher than existing sources, is presented. This UCN-current-optimized source would dramatically improve cutting-edge UCN measurements that are currently statistically limited. A novel "Inverse Geometry" design is used with 40 L of superfluid $^4$He (He-II), which acts as a converter of cold neutrons (CNs) to UCNs, cooled with state-of-the-art sub-cooled cryogenic technology to $\sim$1.6 K. Our design is optimized for a 100 W maximum heat load constraint on the He-II and its vessel. In our geometry, the spallation target is wrapped symmetrically around the UCN converter to permit raster scanning the proton beam over a relatively large volume of tungsten spallation target to reduce the demand on the cooling requirements, which makes it reasonable to assume that water edge-cooling only is sufficient. Our design is refined in several steps to reach $P_{UCN}=2.1\times10^9\,/$s under our other restriction of 1 MW maximum available proton beam power. We then study effects of the He-II scattering kernel as well as reductions in $P_{UCN}$ due to pressurization to reach $P_{UCN}=1.8\times10^9\,/$s. Finally, we provide a design for the UCN extraction system that takes into account the required He-II heat transport properties and implementation of a He-II containment foil that allows UCN transmission. We estimate a total useful UCN current from our source of $R_{use}=5\times10^8\,/$s from a 18 cm diameter guide 5 m from the source. Under a conservative "no return" approximation, this rate can produce an extracted density of $>1\times10^4\,/$cm$^3$ in $<$1000~L external experimental volumes with a $^{58}$Ni (335 neV) cut-off potential.Comment: Submitted to Journal of Applied Physic

Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.Comment: 7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japa

Comparison between disordered quantum spin 1/2 chains

We study the magnetic properties of two types of one dimensional XX spin 1/2 chains. The first type has only nearest neighbor interactions which can be either antiferromagnetic or ferromagnetic and the second type which has both nearest neighbor and next nearest neighbor interactions, but only antiferromagnetic in character. We study these systems in the presence of low transverse magnetic fields both analytically and numerically. Comparison of results show a close relation between the two systems, which is in agreement with results previously found in Heisenberg chains by means of a numerical real space renormalization group procedure.Comment: 7 page

Approximating a Wavefunction as an Unconstrained Sum of Slater Determinants

The wavefunction for the multiparticle Schr\"odinger equation is a function of many variables and satisfies an antisymmetry condition, so it is natural to approximate it as a sum of Slater determinants. Many current methods do so, but they impose additional structural constraints on the determinants, such as orthogonality between orbitals or an excitation pattern. We present a method without any such constraints, by which we hope to obtain much more efficient expansions, and insight into the inherent structure of the wavefunction. We use an integral formulation of the problem, a Green's function iteration, and a fitting procedure based on the computational paradigm of separated representations. The core procedure is the construction and solution of a matrix-integral system derived from antisymmetric inner products involving the potential operators. We show how to construct and solve this system with computational complexity competitive with current methods.Comment: 30 page