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At least 451 records · Page 25

QUBO formulations for training machine learning models

Abstract Training machine learning models on classical computers is usually a time and compute intensive process. With Moore’s law nearing its inevitable end and an ever-increasing demand for large-scale data analysis using machine learning, we must leverage non-conventional computing paradigms like quantum computing to train machine learning models efficiently. Adiabatic quantum computers can approximately solve NP-hard problems, such as the quadratic unconstrained binary optimization (QUBO), faster than classical computers. Since many machine learning problems are also NP-hard, we believe adiabatic quantum computers might be instrumental in training machine learning models efficiently in the post Moore’s law era. In order to solve problems on adiabatic quantum computers, they must be formulated as QUBO problems, which is very challenging. In this paper, we formulate the training problems of three machine learning models—linear regression, support vector machine (SVM) and balanced k-means clustering—as QUBO problems, making them conducive to be trained on adiabatic quantum computers. We also analyze the computational complexities of our formulations and compare them to corresponding state-of-the-art classical approaches. We show that the time and space complexities of our formulations are better (in case of SVM and balanced k-means clustering) or equivalent (in case of linear regression) to their classical counterparts.

97 MATHEMATICS AND COMPUTING↗

Formation and internal structure of superdense dark matter clumps and ultracompact minihaloes

We discuss the formation mechanisms and structure of the superdense dark matter clumps (SDMC) and ultracompact minihaloes (UCMH), outlining the differences between these types of DM objects. We define as SDMC the gravitationally bounded DM objects which have come into virial equilibrium at the radiation-dominated (RD) stage of the universe evolution. Such objects can be formed from the isocurvature (entropy) density perturbations or from the peaks in the spectrum of curvature (adiabatic) perturbation. The axion miniclusters (Kolb and Tkachev 1994) are the example of the former model. The system of central compact mass (e.g. in the form of SDMC or primordial black hole (PBH)) with the outer DM envelope formed in the process of secondary accretion we refer to as UCMH. Therefore, the SDMC can serve as the seed for the UCMH in some scenarios. Recently, the SDMC and UCMH were considered in the many works, and we try to systematize them here. We consider also the effect of asphericity of the initial density perturbation in the gravitational evolution, which decreases the SDMC amount and, as the result, suppresses the gamma-ray signal from DM annihilation.

79 ASTRONOMY AND ASTROPHYSICS↗

Probing the conformal Calabrese-Cardy scaling with cold atoms

We demonstrate that current experiments using cold bosonic atoms trapped in one-dimensional optical lattices and designed to measure the second-order Rényi entanglement entropy S 2 can be used to verify detailed predictions of conformal field theory (CFT) and estimate the central charge c. We discuss the adiabatic preparation of the ground state at half filling and small hopping parameter J/U, where we expect a CFT with c = 1. We provide two complementary methods to estimate and subtract the classical entropy generated by the experimental preparation and imaging processes. We compare numerical calculations for the classical O(2) model with a chemical potential on a (1 + 1)-dimensional lattice, and the quantum Bose-Hubbard Hamiltonian implemented in the experiments. S 2 is very similar for the two models and follows closely the Calabrese-Cardy scaling, (c/8) ln (N s ) , for N s sites with open boundary conditions, provided that the large subleading corrections are taken into account.

74 ATOMIC AND MOLECULAR PHYSICS↗

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

Energy loss of relativistic electrons and positrons traversing cosmic matter

Questions of adiabatic expansion are considered along with aspects of Compton scattering, bremsstrahlung, electronic excitation, synchrotron radiation, and electron-positron pair production. It is found that, unless the intergalactic magnetic field is very small, synchrotron radiation will dominate all other energy loss processes at ultrahigh electron and positron energies. The dependence of the loss rates on the cosmic epoch is also discussed.

Gould, R. J.↗

The coalescence instability in solar flares

The nonlinear coalescence instability of current carrying solar loops can explain many of the characteristics of the solar flares such as their impulsive nature, heating and high energy particle acceleration, amplitude oscillations of electromagnetic and emission as well as the characteristics of two-dimensional microwave images obtained during a flare. The plasma compressibility leads to the explosive phase of loop coalescence and its overshoot results in amplitude oscillations in temperatures by adiabatic compression and decompression. It is noted that the presence of strong electric fields and super-Alfvenic flows during the course of the instability play an important role in the production of nonthermal particles. A qualitative explanation on the physical processes taking place during the nonlinear stages of the instability is given.

Tajima, T.↗

Hydride absorption refrigerator system for ten Kelvin and below

A very long-life, lightweight and efficient hydride absorption refrigerator system was built to operate at ten Kelvin and below. The system consists of four basic stages of refrigeration. The first stage is accomplished by an active refrigeration system. The second stage is operated by a hydride absorption system, wherein a heated hydride powder drives off high pressure hydrogen through a Joule-Thomson/heat exchanger expansion loop such that the hydrogen is partially liquefied. In the third stage, the vapor pressure over the collected liquid hydrogen is lowered by absorbing the hydrogen vapor onto a different low pressure, worn hydride. With a 1.7 torr partial pressure of hydrogen gas in the hydride, liquid hydrogen is solidified and sublimes at 10 K. Long-life adiabatic demagnetization refrigerators, helium desorption, or helium diaphragm compressors are used to cool to 4 K or below. It is shown that the hydride concepts provide an extremely efficient means of refrigeration to 10 K, and that an entire sorption refrigeration process can be accomplished solely by using low grade heat energy at about 150 C.

Jones, J. A.↗

Safe Packaging of Chemically Reactive Radioactive Waste - Addressing the Data Needs - 17487

Industry-standard thermal hazard screening is an effective, cost efficient approach to quickly obtain the required data typically utilized for safe scale-up of chemical processes and to accommodate changes to process recipes. Such thermal hazard screening is directly relevant to the packaging, transport, and storage of radioactive waste that is or can become chemically reactive. For such waste streams it is vital to identify safe temperature and pressure conditions and quantify adiabatic heat and gas generation rates in order to safely accommodate (or preclude) thermal instability within the waste package or storage facility. This paper illustrates widely-used thermal hazard screening bench-scale techniques that lend themselves to quickly identifying reactive hazards while providing directly scalable data for package/storage facility design. Example data are presented with discussion of how the data are analyzed for application to safe packaging and storage. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Electron acceleration at nearly perpendicular collisionless shocks. 3: Downstream distributions

Spacecraft observations at the Earth's bow shock and at interplanetary shocks have established that the largest fluxes of accelerated suprathermal electrons occur in so-called shock spike events immediately downstream of the shock ramp. Previous theoretical efforts have mainly focused on explaining upstream energetic electron beams. Here we investigate the general motion and acceleration of energetic electrons in a curved, nearly perpendicular shock by numerically integrating the orbits of solar wind halo electrons in shock fields generated by a hybrid simulation (core electron fluid and kinetic ions). Close to the angle Theta(sub Bn) = 90 degs between the upstream magnetic field and shock normal, the calculations result in a (perpendicular) temperature increase proportional to the magnetic field ratio and give the highest phase space densities in the overshoot. For a steep distribution, the temperature change can correspond to an enhancement of the distribution by several orders of magnitude. These results are in agreement with predictions from adiabatic mapping. With smaller angles Theta(sub Bn), the overshoot and downstream densities fall off quickly, because the adiabatic energy gain is less and fewer electrons transmit. The shock curvature also leads to an accumulation of electrons close to 90 degs. Without pitch angle scattering, energization is only significant within a few (approximately 5 to 10 degs) degrees of the point of tangency. However, shock spike events appear to be observed more easily and farther away from 90 degs. Given that over a region of several degrees around 90 degs the theory gives enhancements of up to approximately 4 orders of magnitude, such electrons could in principle account for the typically observed enhancements of 1 to 2 orders of magnitude, if they were distributed over Theta(sub Bn). To test the idea that scattering could efficiently redistribute the energetic electrons, we have conducted test particle simulations in which artificial pitch angle scattering is included. We find that such a process can indeed be very efficient and can explain observations of shock spike events far away from Theta(sub Bn) is approximately 90 degs. The scattering naturally leads to much higher phase space densities at smaller Theta(sub Bn) than what a local one-dimensional mapping would predict and thus can account for an observed discrepancy with adiabatic theory stated in the literature.

Krauss-Varban, D.↗

TH-C-19A-02: Characterization of An Actively Controlled Graphite Probe Calorimeter

Purpose: To construct and experimentally evaluate the performance of a miniature probe-format graphite calorimeter (GPC) with built-in active control. The GPC is the first ever calorimeter designed specifically for routine clinical use. Methods: The original GPC design, developed as part of our previous work, was modified to accommodate a micro-thin, resistive heating element and sensing thermistors embedded in the outermost graphite layer. A software-based process control loop was written to maintain a predefined set point temperature throughout the detector by precisely modulating the current flowing through the resistive element. Continuous feedback is provided to the controller by the additional thermistors. A functioning prototype was constructed in-house and operated in adiabatic mode in a 6 MV photon beam. Ten sets of measurements of varying duration (10 to 60 seconds) and repetition rate (200 to 600 MU/min) were analyzed. Reproducibility, linearity and dose rate dependence were assessed. Results: A total of 47 individual measurements were performed using the active GPC. The reproducibility, defined here as the sample standard deviation weighted across all 10 measurement sets, was found to be 0.37%. Similarly, the standard error (type A uncertainty) was 0.17%. Linearity was quantified by plotting signal as a function of monitor units delivered at 600 MU/min. The adjusted R-square of the resulting linear fit was 0.9996. Dose rate dependence, evaluated as the change in normalized response (signal/MU) as a function of repetition rate, was found to be statistically insignificant. Conclusions: The incorporation of active control has resulted in a marked improvement in the GPC's reproducibility and it allows the user to now perform measurements within minutes of setup. With this refinement, it is estimated that the overall standard uncertainty in the absolute determination of dose to water is 1%, making the GPC comparable to a calibrated ionization chamber. This research has received financial support from Sun Nuclear Corporation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Investigation of Isobaric Mixing as a Mechanism for Boundary‐Layer Cloud Formation

This study investigates the potential role of isobaric mixing in the formation of marine boundary layer clouds. Cloud formation theory emphasizes uplift and adiabatic cooling, but recent observations support the existence of small clouds forming at various altitudes, even below the lifting condensation level. Isobaric mixing of air with different thermodynamic properties can generate localized supersaturation. A Gaussian mixing model is employed to simulate this process, considering the correlation between temperature and water vapor. Cloud droplet size distributions from aircraft measurements show a persistent and prominent mode of small droplets at 9 m, and the size of this mode compares favorably with predictions from the model. The results suggests that isobaric mixing plausibly contributes to the formation of clouds, particularly those observed at multiple altitudes with narrow droplet size distributions. This finding highlights the importance of considering isobaric mixing processes in understanding and modeling cloud formation.

54 ENVIRONMENTAL SCIENCES↗

Operation of an ADR Using Helium Exchange Gas as a Substitute for a Failed Heat Switch

The Soft X-ray Spectrometer (SXS) is one of four instruments on the Japanese Astro-H mission, which is currently planned for launch in late 2015. The SXS will perform imaging spectroscopy in the soft X-ray band (0.3-12 keV) using a 6 6 pixel array of microcalorimeters cooled to 50 mK. The detectors are cooled by a 3-stage adiabatic demagnetization refrigerator (ADR) that rejects heat to either a superfluid helium tank (at 1.2 K) or to a 4.5 K Joule-Thomson (JT) cryocooler. Four gas-gap heat switches are used in the assembly to manage heat flow between the ADR stages and the heat sinks. The engineering model (EM) ADR was assembled and performance tested at NASA/GSFC in November 2011, and subsequently installed in the EM dewar at Sumitomo Heavy Industries, Japan. During the first cooldown in July 2012, a failure of the heat switch that linked the two colder stages of the ADR to the helium tank was observed. Operation of the ADR requires some mechanism for thermally linking the salt pills to the heat sink, and then thermally isolating them. With the failed heat switch unable to perform this function, an alternate plan was devised which used carefully controlled amounts of exchange gas in the dewar's guard vacuum to facilitate heat exchange. The process was successfully demonstrated in November 2012, allowing the ADR to cool the detectors to 50 mK for hold times in excess of 10 h. This paper describes the exchange-gas-assisted recycling process, and the strategies used to avoid helium contamination of the detectors at low temperature.

Adiabatic demagnetization↗

Cryogenic Photoelectron Spectroscopic and Theoretical Study of the Electronic and Geometric Structures of Undercoordinated Osmium Chloride Anions OsCl n – ( n = 3–5)

A series of anionic transition metal halides OsCl n - (n=3–5) have been investigated using a newly developed, home-constructed, cryogenic anion cluster photoelectron spectroscopy. Here, the target anionic species are generated through collision-induced dissociation in a two-stage ion funnel. The measured vertical detachment energies (VDEs) are 3.48 eV, 4.54 eV, and 4.81 eV for n = 3, 4, and 5, respectively. Density functional theory calculations at the B3LYP-D3(BJ)//aug-cc-pVTZ (-pp) level predict the lowest energy structures of OsCl n - (n = 3–5) to be a quintet triangle, quartet square, and quintet square-based pyramid, respectively. The CCSD(T)-calculated VDEs and corresponding adiabatic detachment energies (ADEs) agree well with our experimental measurements. Analysis of the corresponding frontier molecular orbitals (FMOs) and charge density differences suggests that the d-orbitals of the transition metal Os play a primary role in the single-photon detachment processes, and the detached electrons originating from different molecular orbitals are distinguishable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Engineering Dynamical Sweet Spots to Protect Qubits from 1/$f$ Noise

Protecting superconducting qubits from low-frequency noise is essential for advancing superconducting quantum computation. Based on the application of a periodic drive field, we develop a protocol for engineering dynamical sweet spots which reduce the susceptibility of a qubit to low-frequency noise. Using the framework of Floquet theory, we prove rigorously that there are manifolds of dynamical sweet spots marked by extrema in the quasi-energy differences of the driven qubit. In particular, for the example of fluxonium biased slightly away from half a flux quantum, we predict an enhancement of pure-dephasing by three orders of magnitude. Employing the Floquet eigenstates as the computational basis, we show that high-fidelity single- and two-qubit gates can be implemented while maintaining dynamical sweet-spot operation. We further confirm that qubit readout can be performed by adiabatically mapping the Floquet states back to the static qubit states, and subsequently applying standard measurement techniques. Our work provides an intuitive tool to encode quantum information in robust, time-dependent states, and may be extended to alternative architectures for quantum information processing.

Huang, Ziwen↗

Asteroids and Archaean crustal evolution: Tests of possible genetic links between major mantle/crust melting events and clustered extraterrestrial bombardments

Since the oldest intact terrestrial rocks of ca. 4.0 Ga and oldest zircon xenocrysts of ca. 4.3 Ga measured to date overlap with the lunar late heavy bombardment, the early Precambrian record requires close reexamination vis a vis the effects of megaimpacts. The identification of microtektite-bearing horizons containing spinals of chondritic chemistry and Ir anomalies in 3.5-3.4-Ga greenstone belts provides the first direct evidence for large-scale Archaean impacts. The Archaean crustal record contains evidence for several major greenstone-granite-forming episodes where deep upwelling and adiabatic fusion of the mantle was accompanied by contemporaneous crustal anatexis. Isotopic age studies suggest evidence for principal age clusters about 3.5, 3.0, and 2.7 (+/- 0.8) Ga, relics of a ca. 3.8-Ga event, and several less well defined episodes. These peak events were accompanied and followed by protracted thermal fluctuations in intracrustal high-grade metamorphic zones. Interpretations of these events in terms of internal dynamics of the Earth are difficult to reconcile with the thermal behavior of silicate rheologies in a continuously convecting mantle regime. A triggering of these episodes by mantle rebound response to intermittent extraterrestrial asteroid impacts is supported by (1) identification of major Archaean impacts from microtektite and distal ejecta horizons marked by Ir anomalies; (2) geochemical and experimental evidence for mantle upwelling, possibly from levels as deep as the transition zone; and (3) catastrophic adiabatic melting required to generate peridotitic komatites. Episodic differentiation/accretion growth of sial consequent on these events is capable of resolving the volume problem that arises from comparisons between modern continental crust and the estimated sial produced by continuous two-stage mantle melting processes. The volume problem is exacerbated by projected high accretion rates under Archaean geotherms. It is suggested that impact shock effects have been largely obscured by (1) outpouring of voluminous basic/ultrabasic lavas, inundating shock-deformed crust and extending beyond the perimeters of impact excavated basins; (2) gravity subsidence and downfaulting of terrestrial maria, accounting for the burial and anatexis of subgreenstone basement; and (3) extensive shearing and recrystallization at elevated temperatures of impact structure, breccias, and mineral deformation features beneath impact-excavated basins, relics of which may be retained in structural windows in high-grade metamorphic terranes.

Glikson, A. Y.↗

The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers

In the last several years, a symmetrical quasi-classical (SQC) windowing model applied to the classical Meyer-Miller (MM) vibronic Hamiltonian has been shown to be a simple, efficient, general, and quite-accurate method for treating electronically nonadiabatic processes at the totally classical level. Here, the SQC/MM methodology is applied to ultrafast exciton dynamics in a Frenkel/site-exciton model of oligothiophene (OT) as a model of organic semiconductor polymers. In order to keep the electronic representation as compact and efficient as possible, the adiabatic version of the MM Hamiltonian was employed, with dynamical calculations carried out in the recently developed “kinematic momentum” representation, from which site/monomer-specific (diabatic) excitation probabilities were extracted using a new procedure developed in this work. The SQC/MM simulation results are seen to describe coherent exciton transport driven by planarization of a central torsion defect in the OT oligomer as well as to capture exciton self-trapping effects in good agreement with benchmark quantum calculations using the multi-layer multiconfiguration time-dependent Hartree approach. The SQC/MM calculations are also seen to significantly outperform the standard Ehrenfest approach, which shows serious discrepancies. Furthermore, these results are encouraging, not only because they illustrate a significant further application of the SQC/MM approach and its utility, but because they strongly suggest that classical mechanical simulations (with the potential for linear scaling efficiency) can be used to capture, quantitatively, important dynamical features of electronic excitation energy transfer in semiconducting polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Final Scientific/Technical Report for DOE/EERE project Advanced Magnetic Refrigerant Materials

A team led by GE Global Research developed new magnetic refrigerant materials needed to enhance the commercialization potential of residential appliances such as refrigerators and air conditioners based on the magnetocaloric effect (a nonvapor compression cooling cycle). The new magnetic refrigerant materials have potentially better performance at lower cost than existing materials, increasing technology readiness level. The performance target of the new magnetocaloric material was to reduce the magnetic field needed to achieve 4 °C adiabatic temperature change (ΔT adiabatic ) from 1.5 Tesla to 0.75 Tesla. Such a reduction in field minimizes the cost of the magnet assembly needed for a magnetic refrigerator. Such a reduction in magnet assembly cost is crucial to achieving commercialization of magnetic refrigerator technology. This project was organized as an iterative alloy development effort with a parallel material modeling task being performed at George Washington University. Four families of novel magnetocaloric alloys were identified, screened, and assessed for their performance potential in a magnetic refrigeration cycle. Compositions from three of the alloy families were manufactured into regenerator components. At the beginning of the project a previously studied magnetocaloric alloy was selected for manufacturing into the first regenerator component. Each of the regenerators was tested in magnetic refrigerator prototypes at a subcontractor at at GE Appliances. The property targets for operating temperature range, operating temperature control, magnetic field sensitivity, and corrosion resistance were met. The targets for adiabatic temperature change (ΔT adiabatic ) and thermal hysteresis were not met. The high thermal hysteresis also prevented the regenerator components from displaying measurable cooling power when tested in prototype magnetic refrigerators. Magnetic refrigerant alloy compositions that were predicted to have low hysteresis were not attainable with conventional alloy processing methods. Preliminary experiments with rapid solidification methods showed a path towards attaining low hysteresis compositions should this alloy development effort be continued.

36 MATERIALS SCIENCE↗

Cosmological and supernova neutrinos

The Big Bang nucleosynthesis (BBN) and the cosmic microwave background (CMB) anisotropies are the pillars of modern cosmology. It has recently been suggested that axion which is a dark matter candidate in the framework of the standard model could condensate in the early universe and induce photon cooling before the epoch of the photon last scattering. Although this may render a solution to the overproduction problem of primordial {sup 7}Li abundance, there arises another serious difficulty of overproducing D abundance. We propose a hybrid dark matter model with both axions and relic supersymmetric (SUSY) particles to solve both overproduction problems of the primordial D and {sup 7}Li abundances simultaneously. The BBN also serves to constrain the nature of neutrinos. Considering non-thermal photons produced in the decay of the heavy sterile neutrinos due to the magnetic moment, we explore the cosmological constraint on the strength of neutrino magnetic moment consistent with the observed light element abundances. Core-collapse supernovae eject huge flux of energetic neutrinos which affect explosive nucleosynthesis of rare isotopes like {sup 7}Li, {sup 11}B, {sup 92}Nb, {sup 138}La and {sup 180}Ta and r-process elements. Several isotopes depend strongly on the neutrino flavor oscillation due to the Mikheyev-Smirnov-Wolfenstein (MSW) effect. Combining the recent experimental constraints on θ{sub 13} with predicted and observed supernova-produced abundance ratio {sup 11}B/{sup 7}Li encapsulated in the presolar grains from the Murchison meteorite, we show a marginal preference for an inverted neutrino mass hierarchy. We also discuss supernova relic neutrinos (SRN) that may indicate the softness of the equation of state (EoS) of nuclear matter and adiabatic conditions of the neutrino oscillation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗