Configuration Mixing within the Energy Density Functional Formalism: Removing Spurious Contributions from Non-Diagonal Energy Kernels

Multi-reference calculations along the lines of the Generator Coordinate Method or the restoration of broken symmetries within the nuclear Energy Density Functional (EDF) framework are becoming a standard tool in nuclear structure physics. These calculations rely on the extension of a single-reference energy functional, of the Gogny or the Skyrme types, to non-diagonal energy kernels. There is no rigorous constructive framework for this extension so far. The commonly accepted way proceeds by formal analogy with the expressions obtained when applying the generalized Wick theorem to the non-diagonal matrix element of a Hamilton operator between two product states. It is pointed out that this procedure is ill-defined when extended to EDF calculations as the generalized Wick theorem is taken outside of its range of applicability. In particular, such a procedure is responsible for the appearance of spurious divergences and steps in multi-reference EDF energies, as was recently observed in calculations restoring particle number or angular momentum. In the present work, we give a formal analysis of the origin of this problem for calculations with and without pairing, i.e. constructing the density matrices from either Slater determinants or quasi-particle vacua. We propose a correction to energy kernels that removes the divergences and steps, and which is applicable to calculations based on any symmetry restoration or generator coordinate. The method is formally illustrated for particle number restoration and is specified to configuration mixing calculations based on Slater determinants.Comment: 27 pages, 1 figure, accepted for publication in PR

Coexisting Kondo singlet state with antiferromagnetic long-range order: A possible ground state for Kondo insulators

The ground-state phase diagram of a half-filled anisotropic Kondo lattice model is calculated within a mean-field theory. For small transverse exchange coupling $J_{\perp}<J_{\perp c1}$, the ground state shows an antiferromagnetic long-range order with finite staggered magnetizations of both localized spins and conduction electrons. When $J_{\perp}>J_{\perp c2}$, the long-range order is destroyed and the system is in a disordered Kondo singlet state with a hybridization gap. Both ground states can describe the low-temperature phases of Kondo insulating compounds. Between these two distinct phases, there may be a coexistent regime as a result of the balance between local Kondo screening and magnetic interactions.Comment: four pages, Revtex, one figure; to be published in Phys. Rev. B, 1 July issue, 200

An Activity Index for Raw Accelerometry Data and Its Comparison with Other Activity Metrics

Accelerometers have been widely deployed in public health studies in recent years. While they collect high-resolution acceleration signals (e.g., 10–100 Hz), research has mainly focused on summarized metrics provided by accelerometers manufactures, such as the activity count (AC) by ActiGraph or Actical. Such measures do not have a publicly available formula, lack a straightforward interpretation, and can vary by software implementation or hardware type. To address these problems, we propose the physical activity index (AI), a new metric for summarizing raw tri-axial accelerometry data. We compared this metric with the AC and another recently proposed metric for raw data, Euclidean Norm Minus One (ENMO), against energy expenditure. The comparison was conducted using data from the Objective Physical Activity and Cardiovascular Health Study, in which 194 women 60–91 years performed 9 lifestyle activities in the laboratory, wearing a tri-axial accelerometer (ActiGraph GT3X+) on the hip set to 30 Hz and an Oxycon portable calorimeter, to record both tri-axial acceleration time series (converted into AI, AC, and ENMO) and oxygen uptake during each activity (converted into metabolic equivalents (METs)) at the same time. Receiver operating characteristic analyses indicated that both AI and ENMO were more sensitive to moderate and vigorous physical activities than AC, while AI was more sensitive to sedentary and light activities than ENMO. AI had the highest coefficients of determination for METs (0.72) and was a better classifier of physical activity intensity than both AC (for all intensity levels) and ENMO (for sedentary and light intensity). The proposed AI provides a novel and transparent way to summarize densely sampled raw accelerometry data, and may serve as an alternative to AC. The AI’s largely improved sensitivity on sedentary and light activities over AC and ENMO further demonstrate its advantage in studies with older adults

Kondo effect of an adatom in graphene and its scanning tunneling spectroscopy

We study the Kondo effect of a single magnetic adatom on the surface of graphene. It was shown that the unique linear dispersion relation near the Dirac points in graphene makes it more easy to form the local magnetic moment, which simply means that the Kondo resonance can be observed in a more wider parameter region than in the metallic host. The result indicates that the Kondo resonance indeed can form ranged from the Kondo regime, to the mixed valence, even to the empty orbital regime. While the Kondo resonance displays as a sharp peak in the first regime, it has a peak-dip structure and/or an anti-resonance in the remaining two regimes, which result from the Fano resonance due to the significant background leaded by dramatically broadening of the impurity level in graphene. We also study the scanning tunneling microscopy (STM) spectra of the adatom and they show obvious particle-hole asymmetry when the chemical potential is tuned by the gate voltages applied to the graphene. Finally, we explore the influence of the direct tunneling channel between the STM tip and the graphene on the Kondo resonance and find that the lineshape of the Kondo resonance is unaffected, which can be attributed to unusual large asymmetry factor in graphene. Our study indicates that the graphene is an ideal platform to study systematically the Kondo physics and these results are useful to further stimulate the relevant experimental studies on the system.Comment: 8 pages, 5 figure

BBMS + + – basic bioinformatics meta-searcher

In this paper we present a Basic Bioinformatics Meta-searcher (BBMS), a web-based service aiming to simplify and integrate biological data searching through selected biological databases. BBMS facilitates biological data searching enabling multiple sources transparently, increasing research productivity as it avoids time consuming learning and parameterization of different search engines. As a complementary service, BBMS provides insight and links to common online bioinformatics tools. Users’ feedback when evaluating BBMS in terms of usability, usefulness and efficiency was very positive

Kondo lattice model with a direct exchange interaction between localized moments

We study the Kondo lattice model with a direct antiferromagnetic exchange interaction between localized moments. Ferromagnetically long-range ordered state coexisting with the Kondo screening shows a continuous quantum phase transition to the Kondo singlet state. We obtain the value of the critical point where the magnetizations of the localized moments and the conduction electrons vanish. The magnetization curves yield a universal critical exponent independent of the filling factors and the strength of the interaction between localized moments. It is shown that the direct exchange interaction between localized moments introduces another phase transition from an antiferromagnetic ordering to a ferromagnetic ordering for small Kondo exchange interaction. We also explain the local minimum of the Kondo temperature in recent experiments.Comment: 6 pages, 5 figures, final versio

Limit laws of entrance times for low complexity Cantor minimal systems

This paper is devoted to the study of limit laws of entrance times to cylinder sets for Cantor minimal systems of zero entropy using their representation by means of ordered Bratteli diagrams. We study in detail substitution subshifts and we prove these limit laws are piecewise linear functions. The same kind of results is obtained for classical low complexity systems given by non stationary ordered Bratteli diagrams

Parameterizing and Validating Existing Algorithms for Identifying Out-of-Bed Time Using Hip-Worn Accelerometer Data from Older Women

Objective: To parameterize and validate two existing algorithms for identifying out-of-bed time using 24-hour hip-worn accelerometer data from older women. Approach: Overall, 628 women (80±6 years old) wore ActiGraph GT3X+ accelerometers 24 hours/day for up to 7 days and concurrently completed sleep-logs. Trained staff used a validated visual analysis protocol to measure in-bed periods on accelerometer tracings (criterion). The Tracy and McVeigh algorithms were adapted for optimal use in older adults. A training set of 314 women was used to choose two key thresholds by maximizing the sum of sensitivity and specificity for each algorithm and data (vertical axis, VA, and vector magnitude, VM) combination. Data from the remaining 314 women were then used to test agreement in waking wear time (i.e., out-of-bed time while wearing the accelerometer) by computing sensitivity, specificity, and kappa comparing the algorithm output with the criterion. Waking wear time-adjusted means of sedentary time, light-intensity physical activity (light PA) and moderate-to-vigorous-intensity physical activity (MVPA) were then estimated and compared. Main results: Waking wear time agreement with the criterion was high for Tracy_VA, Tracy_VM, McVeigh_VA, and highest for McVeigh_VM. Compared to the criterion, McVeigh_VM had mean sensitivity=0.92, specificity=0.87, kappa=0.80, and overall mean difference (±SD) of -0.04±2.5 hours/day. Minutes of sedentary time, light PA, and MVPA adjusted for waking wear time using the criterion measure and McVeigh_VM were not statistically different (p \u3e0.43 | all). Significance: The McVeigh algorithm with optimal parameters using VM performed best compared to criterion sleep-log assisted visual analysis and is suitable for automated identification of waking wear time in older women when visual analysis is not feasible

Magnetic Order and Fluctuations in the Presence of Quenched Disorder in the Kagome Staircase System (Co(1-x)Mg(x))3V2O8

Co3V2O8 is an orthorhombic magnet in which S=3/2 magnetic moments reside on two crystallographically inequivalent Co2+ sites, which decorate a stacked, buckled version of the two dimensional kagome lattice, the stacked kagome staircase. The magnetic interactions between the Co2+ moments in this structure lead to a complex magnetic phase diagram at low temperature, wherein it exhibits a series of five transitions below 11 K that ultimately culminate in a simple ferromagnetic ground state below T~6.2 K. Here we report magnetization measurements on single and polycrystalline samples of (Co(1-x)Mg(x))3V2O8 for x<0.23, as well as elastic and inelastic neutron scattering measurements on single crystals of magnetically dilute (Co(1-x)Mg(x))3V2O8 for x=0.029 and x=0.194, in which non-magnetic Mg2+ ions substitute for magnetic Co2+. We find that a dilution of 2.9% leads to a suppression of the ferromagnetic transition temperature by ~15% while a dilution level of 19.4% is sufficient to destroy ferromagnetic long-range order in this material down to a temperature of at least 1.5 K. The magnetic excitation spectrum is characterized by two spin-wave branches in the ordered phase for (Co(1-x)Mg(x))3V2O8 (x=0.029), similar to that of the pure x=0 material, and by broad diffuse scattering at temperatures below 10 K in (Co(1-x)Mg(x))3V2O8 (x=0.194). Such a strong dependence of the transition temperatures to long range order in the presence of quenched non-magnetic impurities is consistent with two-dimensional physics driving the transitions. We further provide a simple percolation model that semi-quantitatively explains the inability of this system to establish long-range magnetic order at the unusually-low dilution levels which we observe in our experiments.Comment: 10 pages, 13 figure