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Despite the increasing prevalence of vector observations, computation of optimal experimental design for multi-response models has received limited attention. To address this problem within the framework of approximate designs, we introduce mREX, an algorithm that generalizes the randomized exchange algorithm REX (J Am Stat Assoc 115:529, 2020), originally specialized for single-response models. The mREX algorithm incorporates several improvements: a novel method for computing efficient sparse initial designs, an extension to all differentiable Kiefer's optimality criteria, and an efficient method for performing optimal exchanges of weights. For the most commonly used D-optimality criterion, we propose a technique for optimal weight exchanges based on the characteristic matrix polynomial. The mREX algorithm is applicable to linear, nonlinear, and generalized linear models, and scales well to large problems. It typically converges to optimal designs faster than available alternative methods, although it does not require advanced mathematical programming solvers. We demonstrate the application of mREX to bivariate dose-response Emax models for clinical trials, both without and with the inclusion of covariates.

The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. These data are widely used to model atmospheres of exoplanets, cool stars and other astronomical objects, as well as a variety of terrestrial applications. The 2024 data release reports the current status of the database which contains recommended line lists for 91 molecules and 224 isotopologues giving a total of almost 10$^{12}$ individual transitions. New features of the database include extensive "MARVELization" of line lists to allow them to be used for high resolutions studies, extension of several line lists to ultraviolet wavelengths, provision of photodissociation cross sections and extended provision of broadening parameters. Some of the in-house data specifications have been rewritten in JSON and moved to conformity with other international standards. Data products, including specific heats, a database of lifetimes for plasma studies, and the ExoMolHR web app which allows exclusively high resolution data to be extracted, are discussed.

We present LinApart, a routine designed for efficiently performing the univariate partial fraction decomposition of large symbolic expressions. Our method is based on an explicit closed formula for the decomposition of rational functions with fully factorized denominators. We provide implementations in both the Wolfram Mathematica and C languages, made available at https://github.com/fekeshazy/LinApart . The routine can provide very significant performance gains over available tools such as the Apart command in Mathematica., Comment: 22 pages, 5 figures

We present the Feynman rules for leading-twist gauge-invariant quark and gluon operators with an arbitrary number of total derivatives and applicable to any order in perturbation theory. This generalizes previous results and constitutes a necessary ingredient in the computation of the matrix elements of the corresponding operators. The results are written in a form appropriate for implementation in a computer algebra system. To illustrate the latter we provide implementations in Mathematica and FORM, which are made available at https://github.com/vtsam/NKLO., Comment: 22 pages, LaTex, 9 figures, v2: major revision: conventions for quark operator rules changed and Feynman rules for gluon operators were added

Visual analytics tools can help illustrate the spread of infectious diseases and enable informed decisions on epidemiological and public health issues. To create visualisation tools that are intuitive, easy to use, and effective in communicating information, continued research and development focusing on user-centric and methodological design models is extremely important. As a contribution to this topic, this paper presents the design and development process of the visual analytics application ESID (Epidemiological Scenarios for Infectious Diseases). ESID is a visual analytics tool aimed at projecting the future developments of infectious disease spread using reported and simulated data based on sound mathematical-epidemiological models. The development process involved a collaborative and participatory design approach with project partners from diverse scientific fields. The findings from these studies, along with the guidelines derived from them, played a pivotal role in shaping the visualisation tool., Comment: 7 pages, 4 images and 2 table, IEEE VIS Workshop on Visualization for Pandemic and Emergency Responses 2023 (Vis4PandEmRes)

With the accelerated adoption of end-to-end encryption, there is an opportunity to re-architect security and anti-abuse primitives in a manner that preserves new privacy expectations. In this paper, we consider two novel protocols for on-device blocklisting that allow a client to determine whether an object (e.g., URL, document, image, etc.) is harmful based on threat information possessed by a so-called remote enforcer in a way that is both privacy-preserving and trustworthy. Our protocols leverage a unique combination of private set intersection to promote privacy, cryptographic hashes to ensure resilience to false positives, cryptographic signatures to improve transparency, and Merkle inclusion proofs to ensure consistency and auditability. We benchmark our protocols -- one that is time-efficient, and the other space-efficient -- to demonstrate their practical use for applications such as email, messaging, storage, and other applications. We also highlight remaining challenges, such as privacy and censorship tensions that exist with logging or reporting. We consider our work to be a critical first step towards enabling complex, multi-stakeholder discussions on how best to provide on-device protections.

Powerful hardware services and software libraries are vital tools for quickly and affordably designing, testing, and executing quantum algorithms. A robust large-scale study of how the performance of these platforms scales with the number of qubits is key to providing quantum solutions to challenging industry problems. This work benchmarks the runtime and accuracy for a representative sample of specialized high-performance simulated and physical quantum processing units. Results show the QMware simulator can reduce the runtime for executing a quantum circuit by up to 78% compared to the next fastest option for algorithms with fewer than 27 qubits. The AWS SV1 simulator offers a runtime advantage for larger circuits, up to the maximum 34 qubits available with SV1. Beyond this limit, QMware can execute circuits as large as 40 qubits. Physical quantum devices, such as Rigetti's Aspen-M2, can provide an exponential runtime advantage for circuits with more than 30 qubits. However, the high financial cost of physical quantum processing units presents a serious barrier to practical use. Moreover, only IonQ's Harmony quantum device achieves high fidelity with more than four qubits. This study paves the way to understanding the optimal combination of available software and hardware for executing practical quantum algorithms., Comment: 21 pages, 6 figures, 12 tables

We discuss the Mellin-Barnes representation of complex multidimensional integrals. Experiments frontiered by the High-Luminosity Large Hadron Collider at CERN and future collider projects demand the development of computational methods to achieve the theoretical precision required by experimental setups. In this regard, performing higher-order calculations in perturbative quantum field theory is of paramount importance. The Mellin-Barnes integrals technique has been successfully applied to the analytic and numerical analysis of integrals connected with virtual and real higher-order perturbative corrections to particle scattering. Easy-to-follow examples with the supplemental online material introduce the reader to the construction and the analytic, approximate, and numeric solution of Mellin-Barnes integrals in Euclidean and Minkowskian kinematic regimes. It also includes an overview of the state-of-the-art software packages for manipulating and evaluating Mellin-Barnes integrals. These lecture notes are for advanced students and young researchers to master the theoretical background needed to perform perturbative quantum field theory calculations., Comment: This is a preprint of the following work: Ievgen Dubovyk, Janusz Gluza and Gabor Somogyi, Mellin-Barnes Integrals: A Primer on Particle Physics Applications, 2022, Springer reproduced with permission of Springer Nature Switzerland AG. 280 pages

We present an ab initio study of the rovibronic spectra of sulfur monoxide ($^{32}$S$^{16}$O) using internally contracted multireference confoguration interaction (ic-MRCI) method and aug-cc-pV5Z basis sets. It covers 13 electronic states $X^{3}\Sigma^{-}$, $a^{1}\Delta$, $b^{1}\Sigma^{+}$, $c^{1}\Sigma^{-}$, $A^{\prime\prime 3}\Sigma^{+}$, $A^{\prime 3}\Delta$, $A^{3}\Pi$, $B^{3}\Sigma^{-}$, $C^{3}\Pi$, $d^{1}\Pi$, $e^{1}\Pi$, $C^{\prime 3}\Pi$, and $(3)^{1}\Pi$ ranging up to 66800 cm$^{-1}$. The ab initio spectroscopic model includes 13 potential energy curves, 23 dipole and transition dipole moment curves, 23 spin-orbit curves, and 14 electronic angular momentum curves. A diabatic representation is built by removing the avoided crossings between the spatially degenerate pairs $C^{3}\Pi - C^{\prime 3}\Pi$ and $e^{1}\Pi - (3)^{1}\Pi$ through a property-based diabatisation method. We also present non-adiabatic couplings and diabatic couplings for these avoided crossing systems. All phases for our coupling curves are defined, and consistent, providing the first fully reproducible spectroscopic model of SO covering the wavelength range longer than 147 nm. Finally, an ab initio rovibronic spectrum of SO is computed., Comment: 15 pages, 14 figures

We compute the next-to-leading-order (NLO) QCD corrections to the Higgs pT distribution in Higgs production in association with a jet via gluon fusion at the LHC, with exact dependence on the mass of the quark circulating in the heavy-quark loops. The NLO corrections are presented including the top-quark mass, and for the first time, the bottom-quark mass as well. Further, besides the on-shell mass scheme, we consider for the first time a running mass renormalisation scheme. The computation is based on amplitudes which are valid for arbitrary heavy-quark masses., Comment: LaTeX, 7 pages, 5 figures

We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation relations between the Cartesian representation (typically used in electronic structure calculations) to the tensorial representation (required for spectroscopic applications) of the electric quadrupole moment components are derived. The implementation has been validated against accurate theoretical calculations and experimental measurements of quadrupole intensities of $^1\text{H}_2$ available in the literature. We also present accurate electronic structure calculations of the electric quadrupole moment functions for the $X^1\Sigma^+$ electronic states of $\text{CO}$ and $\text{HF}$ at the CCSD(T) and MRCI levels of theory, respectively, as well for the $a^1\Delta_g$ -- $b^1\Sigma_g^+$ quadrupole transition moment of $\text{O}_2$ with MRCI level of theory. Accurate infrared E2 line lists for $^{12}\text{C}^{16}\text{O}$ and $^1\text{H}^{19}\text{F}$ are provided. A demonstration of spectroscopic applications is presented by simulating E2 spectra for $^{12}\text{C}^{16}\text{O}$, $\text{H}^{19}\text{F}$ and $^{16}\text{O}_2$ (Noxon $a^1\Delta_g$ -- $b^1\Sigma_g^+$ band)., Comment: 38 pages, 12 figures

A new silicon monoxide ($^{28}$Si$^{16}$O) line list covering infrared, visible and ultraviolet regions called SiOUVenIR is presented. This line list extends the infrared EBJT ExoMol line list by including vibronic transitions to the $A\,{}^{1}\Pi$ and $E\,{}^{1}\Sigma^{+}$ electronic states. Strong perturbations to the $A\,{}^{1}\Pi$ band system are accurately modelled through the treatment of 6 dark electronic states: $C\,{}^{1}\Sigma^{-}$, $D\,{}^{1}\Delta$, $a\,{}^{3}\Sigma^{+}$, $b\,{}^{3}\Pi$, $e\,{}^{3}\Sigma^{-}$ and $d\,{}^{3}\Delta$. Along with the $X\,{}^{1}\Sigma^{+}$ ground state, these 9 electronic states were used to build a comprehensive spectroscopic model of SiO using a combination of empirical and ab initio curves, including the potential energy (PE), spin-orbit (SO), electronic angular momentum (EAM) and (transition) dipole moment curves. The ab initio PE and coupling curves, computed at the multireference configuration interaction (MRCI) level of theory, were refined by fitting their analytical representations to 2617 experimentally derived SiO energy levels determined from 97 vibronic bands belonging to the $X$-$X$, $E$-$X$ and $A$-$X$ electronic systems through the MARVEL procedure. 112 observed forbidden transitions from the $C$-$X$, $D$-$X$, $e$-$X$, and $d$-$X$ bands were assigned using our predictions, and these could be fed back into the MARVEL procedure. The SiOUVenIR line list was computed using published ab initio transition dipole moments for the $E$-$X$ and $A$-$X$ bands; the line list is suitable for temperatures up to 10,000 K and for wavelengths longer than 140 nm. SiOUVenIR is available from www.exomol.com and the CDS database.

In this proceedings we discuss a prescription to extract the QCD strong coupling constant at $N^{3}LO$ precision in perturbative QCD using a combination of ${\cal{O}}(\alpha_{S}^{3})$ calculations in pQCD and estimations of the ${\cal{O}}(\alpha_{S}^{4})$ corrections from the data. The method is applied to a set of event shape averages measured in experiments at the LEP, PETRA, PEP and TRISTAN colliders. In our analysis we account for hadronization effects with models from modern Monte Carlo event generators and analytic hadronization models. We conclude that the precision of the $\alpha_{S}$ extraction cannot be improved significantly only with pQCD predictions of higher orders, and further progress in these studies requires a significant advances in the studies and modeling of hadronization process., Comment: Proceedings of 50th International Symposium on Multiparticle Dynamics

The bright and understudied classical Be star HD 6226 has exhibited multiple outbursts in the last several years during which the star grew a viscous decretion disk. We analyze 659 optical spectra of the system collected from 2017-2020, along with a UV spectrum from the Hubble Space Telescope and high cadence photometry from both TESS and the KELT survey. We find that the star has a spectral type of B2.5IIIe, with a rotation rate of 74% of critical. The star is nearly pole-on with an inclination of $13.4$ degree. We confirm the spectroscopic pulsational properties previously reported, and report on three photometric oscillations from KELT photometry. The outbursting behavior is studied with equivalent width measurements of H$\alpha$ and H$\beta$, and the variations in both of these can be quantitatively explained with two frequencies through a Fourier analysis. One of the frequencies for the emission outbursts is equal to the difference between two photometric oscillations, linking these pulsation modes to the mass ejection mechanism for some outbursts. During the TESS observation time period of 2019 October 7 to 2019 November 2, the star was building a disk. With a large dataset of H$\alpha$ and H$\beta$ spectroscopy, we are able to determine the timescales of dissipation in both of these lines, similar to past work on Be stars that has been done with optical photometry. HD 6226 is an ideal target with which to study the Be disk-evolution given its apparent periodic nature, allowing for targeted observations with other facilities in the future., Comment: 48 pages including appendices, accepted to MNRAS. MNRAS online version has a 3D printed dynamical spectrum in the appendix. Contact for this section (due to size limitations)

We identify the exact microscopic structure of the G photoluminescence center in silicon by first principles calculations with including a self-consistent many-body perturbation method, which is a telecommunication wavelength single photon source. The defect constitutes of $\text{C}_\text{s}\text{C}_\text{i}$ carbon impurities in its $\text{C}_\text{s}-\text{Si}_\text{i}-\text{C}_\text{s}$ configuration in the neutral charge state, where $s$ and $i$ stand for the respective substitutional and interstitial positions in the Si lattice. We reveal that the observed fine structure of its optical signals originates from the athermal rotational reorientation of the defect. We attribute the monoclinic symmetry reported in optically detected magnetic resonance measurements to the reduced tunneling rate at very low temperatures. We discuss the thermally activated motional averaging of the defect properties and the nature of the qubit state., Comment: 2 figures

Modeling and simulation (M&S) has revolutionized the way modern engineered products are designed, tested and evaluated. Yet modeling and simulation is much less frequently applied in the study of natural biological and active matter systems. Two of the greatest challenges in applying M\&S approaches to natural biological systems are (1) difficulty in specifying a model, and developing a simulation from it, and (2) tuning and optimizing parameters. Here we address the first challenge directly, and develop a software library that can lead to progress in the second.

We consider a method for determining the QCD strong coupling constant using fits of perturbative predictions for event shape averages to data collected at the LEP, PETRA, PEP and TRISTAN colliders. To obtain highest accuracy predictions we use a combination of perturbative ${\cal{O}}(\alpha_{S}^{3})$ calculations and estimations of the ${\cal{O}}(\alpha_{S}^{4})$ perturbative coefficients from data. We account for non-perturbative effects using modern Monte Carlo event generators and analytic hadronization models. The obtained results show that the total precision of the $\alpha_{S}$ determination cannot be improved significantly with the higher order perturbative QCD corrections alone, but primarily requires a deeper understanding of the non-perturbative effects., Comment: 29 pages, 4 figures, 4 tables, journal version

We present a local subtraction scheme for computing next-to-next-to-leading order QCD corrections to the production of a massive quark-antiquark pair from a colourless initial state. The subtraction terms are built following the CoLoRFulNNLO method and refined in such a way that their integration gives rise to compact, fully analytic expressions. All ingredients necessary for a numerical implementation of our subtraction scheme are provided in detail. As an example, we calculate the fully differential decay rate of the Standard Model Higgs boson to massive bottom quarks at next-to-next-to-leading order accuracy in perturbative QCD., Comment: LaTeX, 32 pages, 4 figures

The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. While the data is intended for studies of exoplanets and other astronomical bodies, the dataset is widely applicable. The basic form of the database is extensive line lists; these are supplemented with partition functions, state lifetimes, cooling functions, Land\'e g-factors, temperature-dependent cross sections, opacities, pressure broadening parameters, $k$-coefficients and dipoles. This paper presents the latest release of the database which has been expanded to consider 80 molecules and 190 isotopologues totaling over 700 billion transitions. While the spectroscopic data is concentrated at infrared and visible wavelengths, ultraviolet transitions are being increasingly considered in response to requests from observers. The core of the database comes from the ExoMol project which primarily uses theoretical methods, albeit usually fine-tuned to reproduce laboratory spectra, to generate very extensive line lists for studies of hot bodies. The data has recently been supplemented by line lists deriving from direct laboratory observations, albeit usually with the use of ab initio transition intensities. A major push in the new release is towards accurate characterisation of transition frequencies for use in high resolution studies of exoplanets and other bodies.

V473 Lyr is a classical Cepheid which is unique in having substantial amplitude variations with a period of approximately 3.3 years, thought to be similar to the Blazhko variations in RR Lyrae stars. We obtained an {\it XMM-Newton} observation of this star to followup a previous detection in X-rays. Rather than the X-ray burst and rapid decline near maximum radius seen in $\delta$ Cephei itself, the X-ray flux in V473 Lyr remained constant for a third of the pulsation cycle covered by the observation. Thus the X-rays are most probably not produced by the changes around the pulsation cycle. The X-ray spectrum is soft (kT = 0.6 keV), with X-ray properties which are consistent with a young low mass companion. Previously there was no evidence of a companion in radial velocities or in {\it Gaia} and {\it Hipparcos} proper motions. While this rules out companions which are very close or very distant, a binary companion at a separation between 30 and 300 AU is possible. This is an example of an X-ray observation revealing evidence of a low mass companion, which is important in completing the mass ratio statistics of binary Cepheids. Furthermore, the detection of a young X-ray bright companion is a further indication that the Cepheid (primary) is a Population I star, even though its pulsation behavior differs from other classical Cepheids., Comment: Accepted by AJ

Recent advances in the field of attosecond science hold the promise of tracking electronic processes at the shortest space and time scales. Imaging methods that combine attosecond temporal with nanometer spatial resolution are currently out of reach. Coherent diffractive imaging is based on the diffraction by a sample of a quasi-monochromatic illumination with a coherence time that exceeds the duration of an attosecond pulse. Due to the extremely broad nature of attosecond spectra, novel imaging techniques are required. Here, we present an approach that enables coherent diffractive imaging with a broadband isolated attosecond source. The method is based on a numerical monochromatisation of the broadband diffraction pattern by the regularised inversion of a matrix which depends only on the spectrum of the diffracted radiation. Experimental validations in the visible and hard X-rays show the applicability of the method. Because of its generality and ease of implementation for single attosecond pulses we expect this method to find widespread applications in future attosecond technologies such as petahertz electronics, attosecond nanomagnetism or attosecond energy transfer.

To understand the function of cortical circuits it is necessary to classify their underlying cellular diversity. Traditional attempts based on comparing anatomical or physiological features of neurons and glia, while productive, have not resulted in a unified taxonomy of neural cell types. The recent development of single-cell transcriptomics has enabled, for the first time, systematic high-throughput profiling of large numbers of cortical cells and the generation of datasets that hold the promise of being complete, accurate and permanent. Statistical analyses of these data have revealed the existence of clear clusters, many of which correspond to cell types defined by traditional criteria, and which are conserved across cortical areas and species. To capitalize on these innovations and advance the field, we, the Copenhagen Convention Group, propose the community adopts a transcriptome-based taxonomy of the cell types in the adult mammalian neocortex. This core classification should be ontological, hierarchical and use a standardized nomenclature. It should be configured to flexibly incorporate new data from multiple approaches, developmental stages and a growing number of species, enabling improvement and revision of the classification. This community-based strategy could serve as a common foundation for future detailed analysis and reverse engineering of cortical circuits and serve as an example for cell type classification in other parts of the nervous system and other organs., Comment: 21 pages, 3 figures

Conceivable Lorentz-violating effects in the neutrino sector remain a research area of great general interest, as they touch upon the very foundations on which the Standard Model and our general understanding of fundamental interactions is laid. Here, we investigate the relation of Lorentz violation in the neutrino sector in light of the fact that neutrinos and corresponding left-handed charged leptons form SU(2)_L doublets under the electroweak gauge group. Lorentz-violating effects thus cannot be fully separated from questions related to gauge invariance. The model dependence of the effective interaction Lagrangians used in various recent investigations is investigated, with a special emphasis on neutrino splitting, otherwise known as neutrino-pair Cerenkov radiation, NPCR, and vacuum pair emission (electron-positron-pair Cerenkov radiation, LPCR). We investigate two scenarios in which Lorentz violating effects do not necessarily also break electroweak gauge invarianceThe first of these involves a restricted set of gauge transformation, a subgroup of SU(2)_L x U(1)_Y, while in the second, differential Lorentz violation is exclusively introduced by the mixing of the neutrino flavor and mass eigenstates. Our study culminates in a model which fully preserves SU(2)_L x U(1)_Y gauge invariance, involves flavor-dependent Lorentz-breaking parameters, and still allows for NPCR and LPCR decays to proceed., Comment: 18 pages; LaTeX; some typographical errors corrected

This document collects a written summary of all contributions presented at the workshop "$\alpha_s$(2019): Precision measurements of the strong coupling" held at ECT* (Trento) in Feb. 11--15, 2019. The workshop explored in depth the latest developments on the determination of the QCD coupling $\alpha_s$ from the key categories where high precision measurements are available: (i) lattice QCD, (ii) hadronic $\tau$ decays, (iii) deep-inelastic scattering and parton distribution functions, (iv) event shapes, jet cross sections, and other hadronic final-states in $e^+e^-$ collisions, (v) Z boson and W boson hadronic decays, and (vi) hadronic final states in p-p collisions. The status of the current theoretical and experimental uncertainties associated to each extraction method, and future perspectives were thoroughly reviewed. Novel $\alpha_s$ determination approaches were discussed, as well as the combination method used to obtain a world-average value of the QCD coupling at the Z mass pole., Comment: 154 pages, 125 figures. Workshop Proceedings, ECT*, Trento, 11--15 February 2019

The Future Circular Collider (FCC) at CERN, a proposed 100-km circular facility with several colliders in succession, culminates with a 100 TeV proton-proton collider. It offers a vast new domain of exploration in particle physics, with orders of magnitude advances in terms of Precision, Sensitivity and Energy. The implementation plan foresees, as a first step, an Electroweak Factory electron-positron collider. This high luminosity facility, operating between 90 and 365 GeV centre-of-mass energy, will study the heavy particles of the Standard Model, Z, W, Higgs, and top with unprecedented accuracy. The Electroweak Factory $e^+e^-$ collider constitutes a real challenge to the theory and to precision calculations, triggering the need for the development of new mathematical methods and software tools. A first workshop in 2018 had focused on the first FCC-ee stage, the Tera-Z, and confronted the theoretical status of precision Standard Model calculations on the Z-boson resonance to the experimental demands. The second workshop in January 2019, which is reported here, extended the scope to the next stages, with the production of W-bosons (FCC-ee-W), the Higgs boson (FCC-ee-H) and top quarks (FCC-ee-tt). In particular, the theoretical precision in the determination of the crucial input parameters, alpha_QED, alpha_QCD, M_W, m_t at the level of FCC-ee requirements is thoroughly discussed. The requirements on Standard Model theory calculations were spelled out, so as to meet the demanding accuracy of the FCC-ee experimental potential. The discussion of innovative methods and tools for multi-loop calculations was deepened. Furthermore, phenomenological analyses beyond the Standard Model were discussed, in particular the effective theory approaches. The reports of 2018 and 2019 serve as white papers of the workshop results and subsequent developments., Comment: Published version

How are accretion discs affected by their outflows? To address this question for white dwarfs accreting from cool giants, we performed optical, radio, X-ray, and ultraviolet observations of the outflow-driving symbiotic star MWC 560 (=V694 Mon) during its 2016 optical high state. We tracked multi-wavelength changes that signalled an abrupt increase in outflow power at the initiation of a months-long outflow fast state, just as the optical flux peaked: (1) an abrupt doubling of Balmer absorption velocities; (2) the onset of a $20$ $\mu$Jy/month increase in radio flux; and (3) an order-of-magnitude increase in soft X-ray flux. Juxtaposing to prior X-ray observations and their coeval optical spectra, we infer that both high-velocity and low-velocity optical outflow components must be simultaneously present to yield a large soft X-ray flux, which may originate in shocks where these fast and slow absorbers collide. Our optical and ultraviolet spectra indicate that the broad absorption-line gas was fast, stable, and dense ($\gtrsim10^{6.5}$ cm$^{-3}$) throughout the 2016 outflow fast state, steadily feeding a lower-density ($\lesssim10^{5.5}$ cm$^{-3}$) region of radio-emitting gas. Persistent optical and ultraviolet flickering indicate that the accretion disc remained intact. The stability of these properties in 2016 contrasts to their instability during MWC 560's 1990 outburst, even though the disc reached a similar accretion rate. We propose that the self-regulatory effect of a steady fast outflow from the disc in 2016 prevented a catastrophic ejection of the inner disc. This behaviour in a symbiotic binary resembles disc/outflow relationships governing accretion state changes in X-ray binaries., Comment: v2 accepted to MNRAS -- minor revisions -- new Fig. 9, new Table 4, factual corrections to Sec. 4.3.3 (see paragraph "What..."), restructuring of abstract for clarity, and minor expository edits -- 24 pages, 13 figures, 6 tables -- centered on A4 paper

Lorentz-violating neutrino parameters have been severely constrained on the basis of astrophysical considerations. In the high-energy limit, one generally assumes a superluminal dispersion relation of an incoming neutrino of the form E ~ |p|v, where E is the energy, p is the momentum and $v = sqrt(1 + delta) > 1. Lepton-pair creation due to a Cerenkov-radiation-like process (nu -> nu + e^- + e^+) becomes possible above a certain energy threshold, and bounds on the Lorentz-violating parameter delta can be derived. Here, we investigate a related process, nu_i -> nu_i + nu_f + bar_nu_f, where nu_i is an incoming neutrino mass eigenstate, while nu_f is the final neutrino mass eigenstate, with a superluminal velocity that is slightly slower than that of the initial state. This process is kinematically allowed if the Lorentz-violating parameters at high energy differ for the different neutrino mass eigenstates. Neutrino splitting is not subject to any significant energy threshold condition and could yield quite a substantial contribution to decay and energy loss processes at high energy, even if the differential Lorentz violation among neutrino flavors is severely constrained by other experiments. We also discuss the SU(2)-gauge invariance of the superluminal models and briefly discuss the use of a generalized vierbein formalism in the formulation of the Lorentz-violating Dirac equation., Comment: 17 pages; RevTeX; to appear in Physical Review D

The convergence of HPC and data-intensive methodologies provide a promising approach to major performance improvements. This paper provides a general description of the interaction between traditional HPC and ML approaches and motivates the Learning Everywhere paradigm for HPC. We introduce the concept of effective performance that one can achieve by combining learning methodologies with simulation-based approaches, and distinguish between traditional performance as measured by benchmark scores. To support the promise of integrating HPC and learning methods, this paper examines specific examples and opportunities across a series of domains. It concludes with a series of open computer science and cyberinfrastructure questions and challenges that the Learning Everywhere paradigm presents.

We present state-of-the-art extractions of the strong coupling based on N$^3$LO+NNLL accurate predictions for the two-jet rate in the Durham clustering algorithm at $e^+e^-$ collisions, as well as a simultaneous fit of the two- and three-jet rates taking into account correlations between the two observables. The fits are performed on a large range of data sets collected at LEP and PETRA colliders, with energies spanning from $35$ GeV to $207$ GeV. Owing to the high accuracy of the predictions used, the perturbative uncertainty is considerably smaller than that due to hadronization. Our best determination at the $Z$ mass is $\alpha_s(M_Z) = 0.11881 \pm 0.00063(exp.) \pm 0.00101(hadr.) \pm 0.00045(ren.) \pm 0.00034(res.)$, which is in agreement with the latest world average and has a comparable total uncertainty., Comment: 36 pages,13 figures, 5 tables

In this letter we present the results of the exact computation of contributions to the Higgs boson decay into bottom quarks that are proportional to the top Yukawa coupling. Our computation demonstrates that approximate results already available in the literature turn out to be particularly accurate for the three physical mass values of the Higgs boson, the bottom and top quarks. Furthermore, contrary to expectations, the impact of these corrections on differential distributions relevant for the searches of the Higgs boson decaying into bottom quarks at the Large Hadron Collider is rather small., Comment: 6 pages, 4 figures

We present predictions for soft-drop event shapes of hadronic final states in electron-positron annihilation at next-to-next-to-leading order accuracy in perturbation theory obtained using the CoLoRFulNNLO subtraction method. We study the impact of the soft drop on the convergence of the perturbative expansion for the distributions of three event shape variables, the soft-drop thrust, the hemisphere jet and narrow jet invariant masses. We find that grooming generally improves perturbative convergence for these event shapes. This better perturbative stability, in conjunction with a reduced sensitivity to non-perturbative hadronization corrections makes soft-drop event shapes promising observables for the precise determination of the strong coupling at lepton colliders., Comment: 11 pages, 3 figures and 3 tables

In my talk I gave a status update on the extension of the CoLoRFulNNLO subtraction method for computing QCD jet cross sections with hadrons in the initial state. The scheme has been fully worked out previously for electron-positron collisions and recently important steps have been made towards generalizing it to be able to deliver corrections of the same order for LHC processes as well. In particular, the important bottleneck of regularizing multiple real emissions has been addressed. We demonstrate the numerical stability of the CoLoRFulNNLO method by computing the doubly real contribution for Higgs-boson production in gluon-gluon fusion and for W production., Comment: 8 pages, talk given at Loops and Legs 2018

We present a comparison of the computation of energy-energy correlation in $e^{+}e^{-}$ collisions in the back-to-back region at next-to-next-to-leading logarithmic accuracy matched with the next-to-next-to-leading order perturbative prediction to LEP, PEP, PETRA, SLC and TRISTAN data. With these predictions we perform an extraction of the strong coupling constant taking into account non-perturbative effects modelled with Monte Carlo event generators. The final result at NNLO+NNLL precision is $\alpha_{S}(M_{Z})=0.11750\pm 0.00018 {\text( exp.)}\pm 0.00102{\text(hadr.)}\pm0.00257{\text(ren.)}\pm 0.00078{\text(res.)}$., Comment: 35 pages, 10 figures, 2 tables

We present the computation of energy-energy correlation in $e^+e^-$ collisions in the back-to-back region at next-to-next-to-leading logarithmic accuracy matched with the next-to-next-to-leading order perturbative prediction. We study the effect of the fixed higher order corrections in a comparison of our results to LEP and SLC data. The next-to-next-to-leading order correction has a sizable impact on the extracted value of $\alpha_{\mathrm S}(M_Z)$, hence its inclusion is mandatory for a precise measurement of the strong coupling using energy-energy correlation., Comment: 24 pages, 7 figures and 1 table, published version

We discuss the CoLoRFulNNLO method for computing higher order radiative corrections to jet cross sections in perturbative QCD. We apply our method to the calculation of event shapes and jet rates in three-jet production in electron-positron annihilation. We validate our code by comparing our predictions to previous results in the literature and present the jet cone energy fraction distribution at NNLO accuracy. We also present preliminary NNLO results for the three-jet rate using the Durham jet clustering algorithm matched to resummed predictions at NLL accuracy, and a comparison to LEP data., Comment: 12 pages, 4 figures

We consider the production of a Standard Model Higgs boson decaying to bottom quarks in association with a vector boson W/Z in hadron collisions. We present a fully exclusive calculation of QCD radiative corrections both for the production cross section and for the Higgs boson decay rate up to next-to-next-to-leading order (NNLO) accuracy. Our calculation also includes the leptonic decay of the vector boson with finite-width effects and spin correlations. We consider typical kinematical cuts applied in the experimental analyses at the Large Hadron Collider (LHC) and we find that the full NNLO QCD corrections significantly decrease the accepted cross section and have a substantial impact on the shape of distributions. We point out that these additional effects are essential to obtain precise theoretical predictions to be compared with the LHC data., Comment: Additional quantitative information included in the figures, minor changes in the text, version published on PLB

Biological cells are the prototypical example of active matter. Cells sense and respond to mechanical, chemical and electrical environmental stimuli with a range of behaviors, including dynamic changes in morphology and mechanical properties, chemical uptake and secretion, cell differentiation, proliferation, death, or migration. Modeling and simulation of such dynamic phenomena poses a number of computational challenges. A modeling language to describe cellular dynamics must be able to naturally represent complex intra and extra-cellular spatial structures, and coupled mechanical, chemical and electrical processes. In order to be useful to domain experts, a modeling language should be based on concepts, terms and principles native to the problem domain. A compiler must then be able to generate an executable model from this physically motivated description. Finally, an executable model must efficiently calculate the time evolution of such dynamic and inhomogeneous phenomena. We present a spatial hybrid systems modeling language, compiler and mesh-free Lagrangian based simulation engine which will enable domain experts to define models using natural, biologically motivated constructs and to simulate time evolution of coupled cellular, mechanical and chemical processes acting on a time varying number of cells and their environment., Comment: Symp. Theory of Modeling & Simulation (TMS/DEVS) Spring Sim 2017, Virginia Beach VA, USA, 2017

Short period, high field undulators are used to produce hard X-rays on synchrotron radiation based storage ring facilities of intermediate energy and enable short wavelength Free Electron Laser. Cryogenic permanent magnet undulators take benefit from improved magnetic properties of RE2Fe14B (Rare Earth based magnets) at low temperatures for achieving short period, high magnetic field and high coercivity. Using Pr2Fe14B instead of Nd2Fe14B, which is generally employed for undulators, avoids the limitation caused by the Spin Reorientation Transition phenomenon, and simplifies the cooling system by allowing the working temperature of the undulator to be directly at the liquid nitrogen one (77 K). We describe here the development of a full scale (2 m), 18 mm period Pr2Fe14B cryogenic permanent magnet undulator (U18). The design, construction and optimization, as well as magnetic measurements and shimming at low temperature are presented. The commissioning and operation of the undulator with the electron beam and spectrum measurement using the Nanoscopmium beamline at SOLEIL are also reported., Comment: To be submitted to PRAB

Plasmonic biosensing chips were prepared by fabricating wavelength-scaled dielectric-metal interfacial gratings on polymer film covered bimetal layers. Lysozyme biomolecules (LYZ) and gold nanoparticle bioconjugates (AuNP-LYZ) with 1:5 mass ratio were seeded onto the biochip surfaces. Comparison of the reflectance curves measured in a modified Kretschmann arrangement and computed numerically proved that monitoring the narrower secondary peaks under optimal rotated-grating coupling condition makes it possible to achieve enhanced sensitivity in biodetection. The enlarged resonance peak shift is due to the horizontally and vertically antisymmetric long-range plamonic modes propagating at the edge of the valleys and hills, which originate from Bragg scattered surface plasmon polaritons. The sensitivity is further increased in case of bioconjugates due to the coupled localized resonances on Au NPs., Comment: 20 pages, 6 figures

We present the CoLoRFulNNLO method to compute higher order radiative corrections to jet cross sections in perturbative QCD. We apply our method to the computation of event shape observables in electron-positron collisions at NNLO accuracy and validate our code by comparing our predictions to previous results in the literature. We also calculate for the first time jet cone energy fraction at NNLO., Comment: 45 pages and 6 figures, note added

We introduce a subtraction method for jet cross sections at next-to-next-to-leading order (NNLO) accuracy in the strong coupling and use it to compute event shapes in three-jet production in electron-positron collisions. We validate our method on two event shapes, thrust and C-parameter, which are already known in the literature at NNLO accuracy and compute for the first time oblateness and the energy-energy correlation at the same accuracy., Comment: 5 pages, 6 figures

This paper presents libRoadRunner, an extensible, high-performance, cross-platform, open-source software library for the simulation and analysis of models \ expressed using Systems Biology Markup Language (SBML). SBML is the most widely used standard for representing dynamic networks, especially biochemical networks. libRoadRunner supports solution of both large models and multiple replicas of a single model on desktop, mobile and cluster computers. libRoadRunner is a self-contained library, able to run both as a component inside other tools via its C++ and C bindings andnteractively through its Python interface. The Python Application Programming Interface (API) is similar to the APIs of Matlab and SciPy, making it fast and easy to learn, even for new users. libRoadRunner uses a custom Just-In-Time (JIT) compiler built on the widely-used LLVM JIT compiler framework to compile SBML-specified models directly into very fast native machine code for a variety of processors, making it appropriate for solving very large models or multiple replicas of smaller models. libRoadRunner is flexible, supporting the bulk of the SBML specification (except for delay and nonlinear algebraic equations) and several of its extensions. It offers multiple deterministic and stochastic integrators, as well as tools for steady-state, stability analyses and flux balance analysis. We regularly update libRoadRunner binary distributions for Mac OS X, Linux and Windows and license them under Apache License Version 2.0. http://www.libroadrunner.org provides online documentation, full build instructions, binaries and a git source repository.

We compute the fully differential decay rate of the Standard Model Higgs boson into b-quarks at next-to-next-to-leading order (NNLO) accuracy in alpha_S. We employ a general subtraction scheme developed for the calculation of higher order perturbative corrections to QCD jet cross sections, which is based on the universal infrared factorization properties of QCD squared matrix elements. We show that the subtractions render the various contributions to the NNLO correction finite. In particular, we demonstrate analytically that the sum of integrated subtraction terms correctly reproduces the infrared poles of the two-loop double virtual contribution to this process. We present illustrative differential distributions obtained by implementing the method in a parton level Monte Carlo program. The basic ingredients of our subtraction scheme, used here for the first time to compute a physical observable, are universal and can be employed for the computation of more involved processes., Comment: LaTeX, 30 pages, 3 figures

ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales, such as the atomic to the mesoscopic scale, via coevolving microscopic and coarse-grained (CG) variables. ProtoMD can be also be used to calibrate parameters needed in traditional CG-MD methods. The toolkit integrates `GROMACS wrapper' to initiate MD simulations, and `MDAnalysis' to analyze and manipulate trajectory files. It facilitates experimentation with a spectrum of coarse-grained variables, prototyping rare events (such as chemical reactions), or simulating nanocharacterization experiments such as terahertz spectroscopy, AFM, nanopore, and time-of-flight mass spectroscopy. ProtoMD is written in python and is freely available under the GNU General Public License from github.com/CTCNano/proto_md.

We finish the definition of a subtraction scheme for computing NNLO corrections to QCD jet cross sections. In particular, we perform the integration of the soft-type contributions to the doubly unresolved counterterms via the method of Mellin-Barnes representations. With these final ingredients in place, the definition of the scheme is complete and the computation of fully differential rates for electron-positron annihilation into two and three jets at NNLO accuracy becomes feasible., Comment: 33 pages, references added, exposition expanded, minor typos corrected. Version published in JHEP

In the context of a subtraction method for jet cross sections at NNLO accuracy in the strong coupling, we perform the integration over the two-particle factorised phase space of the collinear-type contributions to the doubly unresolved counterterms. We present the final result as a convolution in colour space of the Born cross section and of an insertion operator, which is written in terms of master integrals that we expand in the dimensional regularisation parameter., Comment: 47 pages

The 2011 Les Houches workshop was the first to confront LHC data. In the two years since the previous workshop there have been significant advances in both soft and hard QCD, particularly in the areas of multi-leg NLO calculations, the inclusion of those NLO calculations into parton shower Monte Carlos, and the tuning of the non-perturbative parameters of those Monte Carlos. These proceedings describe the theoretical advances that have taken place, the impact of the early LHC data, and the areas for future development., Comment: 220 pages

Region-based memory management (RBMM) is a form of compile time memory management, well-known from the functional programming world. In this paper we describe our work on implementing RBMM for the logic programming language Mercury. One interesting point about Mercury is that it is designed with strong type, mode, and determinism systems. These systems not only provide Mercury programmers with several direct software engineering benefits, such as self-documenting code and clear program logic, but also give language implementors a large amount of information that is useful for program analyses. In this work, we make use of this information to develop program analyses that determine the distribution of data into regions and transform Mercury programs by inserting into them the necessary region operations. We prove the correctness of our program analyses and transformation. To execute the annotated programs, we have implemented runtime support that tackles the two main challenges posed by backtracking. First, backtracking can require regions removed during forward execution to be "resurrected"; and second, any memory allocated during a computation that has been backtracked over must be recovered promptly and without waiting for the regions involved to come to the end of their life. We describe in detail our solution of both these problems. We study in detail how our RBMM system performs on a selection of benchmark programs, including some well-known difficult cases for RBMM. Even with these difficult cases, our RBMM-enabled Mercury system obtains clearly faster runtimes for 15 out of 18 benchmarks compared to the base Mercury system with its Boehm runtime garbage collector, with an average runtime speedup of 24%, and an average reduction in memory requirements of 95%. In fact, our system achieves optimal memory consumption in some programs., Comment: 74 pages, 23 figures, 11 tables. A shorter version of this paper, without proofs, is to appear in the journal Theory and Practice of Logic Programming (TPLP)

The behavior of parallel programs is even harder to understand than the behavior of sequential programs. Parallel programs may suffer from any of the performance problems affecting sequential programs, as well as from several problems unique to parallel systems. Many of these problems are quite hard (or even practically impossible) to diagnose without help from specialized tools. We present a proposal for a tool for profiling the parallel execution of Mercury programs, a proposal whose implementation we have already started. This tool is an adaptation and extension of the ThreadScope profiler that was first built to help programmers visualize the execution of parallel Haskell programs., Comment: 21st Workshop on Logic-based methods in Programming Environments. Lexington, Kentucky, July 2011

Researchers working on the automatic parallelization of programs have long known that too much parallelism can be even worse for performance than too little, because spawning a task to be run on another CPU incurs overheads. Autoparallelizing compilers have therefore long tried to use granularity analysis to ensure that they only spawn off computations whose cost will probably exceed the spawn-off cost by a comfortable margin. However, this is not enough to yield good results, because data dependencies may \emph{also} limit the usefulness of running computations in parallel. If one computation blocks almost immediately and can resume only after another has completed its work, then the cost of parallelization again exceeds the benefit. We present a set of algorithms for recognizing places in a program where it is worthwhile to execute two or more computations in parallel that pay attention to the second of these issues as well as the first. Our system uses profiling information to compute the times at which a procedure call consumes the values of its input arguments and the times at which it produces the values of its output arguments. Given two calls that may be executed in parallel, our system uses the times of production and consumption of the variables they share to determine how much their executions would overlap if they were run in parallel, and therefore whether executing them in parallel is a good idea or not. We have implemented this technique for Mercury in the form of a tool that uses profiling data to generate recommendations about what to parallelize, for the Mercury compiler to apply on the next compilation of the program. We present preliminary results that show that this technique can yield useful parallelization speedups, while requiring nothing more from the programmer than representative input data for the profiling run.