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DOE OSTI2025

Resummation for lattice QCD calculation of generalized parton distributions at nonzero skewness

Large-momentum effective theory (LaMET) provides an approach to directly calculate the x-dependence of generalized parton distributions (GPDs) on a Euclidean lattice through power expansion and a perturbative matching. When a parton’s momentum becomes soft, the corresponding logarithms in the matching kernel become non-negligible at higher orders of perturbation theory, which requires a resummation. But the resummation for the off-forward matrix elements at nonzero skewness ξ is difficult due to their multi-scale nature. In this work, we demonstrate that these logarithms are important only in the threshold limit, and derive the threshold factorization formula for the quasi-GPDs in LaMET. We then propose an approach to resum all the large logarithms based on the threshold factorization, which is implemented on a GPD model. We demonstrate that the LaMET prediction is reliable for [−1 + x 0 , −ξ − x 0 ] ∪ [−ξ + x 0 , ξ − x 0 ] ∪ [ξ + x 0 , 1 − x 0 ], where x 0 is a cutoff depending on hard parton momenta. Through our numerical tests with the GPD model, we demonstrate that our method is self-consistent and that the inverse matching does not spread the nonperturbative effects or power corrections to the perturbatively calculable regions.

hadronic spectroscopy↗

DOE OSTI2018

First subleading power resummation for event shapes

We derive and analytically solve renormalization group (RG) equations of gauge invariant non-local Wilson line operators which resum logarithms for event shape observables τ at subleading power in the τ « 1 expansion. These equations involve a class of universal jet and soft functions arising through operator mixing, which we call θ-jet and θ-soft functions. An illustrative example involving these operators is introduced which captures the generic features of subleading power resummation, allowing us to derive the structure of the RG to all orders in αs, and provide field theory definitions of all ingredients. As a simple application, we use this to obtain an analytic leading logarithmic result for the subleading power resummed thrust spectrum for H → gg in pure glue QCD. This resummation determines the nature of the double logarithmic series at subleading power, which we find is still governed by the cusp anomalous dimension. We check our result by performing an analytic calculation up to O(α$3\atop{s}$). Consistency of the subleading power RG relates subleading power anomalous dimensions, constrains the form of the θ-soft and θ-jet functions, and implies an exponentiation of higher order loop corrections in the subleading power collinear limit. Our results provide a path for carrying out systematic resummation at subleading power for collider observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Precision e + e − hemisphere masses in the dijet region with power corrections

We derive high-precision results for the e + e − heavy jet mass (HJM) dσ/dρ and dihemisphere mass (DHM) d 2 σ/(ds 1 ds 2 ) distributions, for s 1 ~ s 2 , in the dijet region. New results include: i) the N 3 LL resummation for HJM of large logarithms ln n (ρ) at small ρ including the exact two-loop non-global hemisphere soft function, the 4-loop cusp anomalous dimension and the 3-loop hard and jet functions, ii) N 3 LL results for DHM with resummation of logarithms ln(s 1,2 /Q 2 ) when there is no large separation between s 1 and s 2 , iii) profile functions for HJM to give results simultaneously valid in the peak and tail regions, iv) a complete two-dimensional basis of non-perturbative functions which can be used for double differential observables, that are needed for both HJM and DHM in the peak region, and v) an implementation of renormalon subtractions for large-angle soft radiation to $\mathcal{O}$ (α$^{3}_{s}$) together with a resummation of the additional large ln(Qρ/Λ QCD ) logarithms. Here Q is the e + e − center-of-mass energy. Our resummation results are combined with known fixed-order $\mathcal{O}$ (α$^{3}_{s}$) results and we discuss the convergence and remaining perturbative uncertainty in the cross section. We also prove that, at order 1/Q, the first moment of the HJM distribution involves an additional non-perturbative parameter compared to the power correction that shifts the tail of the spectrum (where 1 ≫ ρ ≫ Λ QCD /Q). This differs from thrust where a single non-perturbative parameter at order 1/Q describes both the first moment and the tail, and it disfavors models of power corrections employing a single non-perturbative parameter, such as the low-scale effective coupling model. In this paper we focus only on the dijet region, not the far-tail distribution for ρ ≳ 0.2 beyond which the trijet factorization and resummation become important.

Factorization↗

DOE OSTI2020

Jet energy drop

We study the jet energy drop, which is the relative difference between the groomed and ungroomed jet energy or transverse momentum. It is one of the fundamental quantities that characterizes the impact of grooming on jets produced in high energy collisions. We consider three different grooming algorithms i) soft drop, ii) iterated soft drop, and iii) trimming. We carry out the resummation of large logarithms of the jet energy drop, the jet radius as well as relevant grooming parameters at next-to-leading logarithmic (NLL') accuracy. In addition, we account for non-global and clustering logarithms, and determine the next-to-leading order corrections. For soft drop we perform a joint resummation of the jet energy drop and the groomed jet radius, which is necessary to achieve the correct all-order structure of the cross section, in particular for the Sudakov-safe case of soft drop with β = 0. We present numerical results for LHC energies and compare to Pythia simulations as well as CMS data. Our factorization framework predicts the onset of nonperturbative effects in the jet energy distribution, in line with what we find in Pythia. The jet energy drop observables stand out because they only probe soft radiation, making them ideal candidates for the tuning of parton shower Monte Carlo event generators and for probing medium effects in heavy-ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Hard matching for boosted tops at two loops

Here, cross sections for top quarks provide very interesting physics opportunities, being both sensitive to new physics and also perturbatively tractable due to the large top quark mass. Rigorous factorization theorems for top cross sections can be derived in several kinematic scenarios, including the boosted regime in the peak region that we consider here. In the context of the corresponding factorization theorem for e + e – collisions we extract the last missing ingredient that is needed to evaluate the cross section differential in the jet-mass at two-loop order, namely the matching coefficient at the scale μ≃m t . Our extraction also yields the final ingredients needed to carry out logarithmic re-summation at next-to-next-to-leading logarithmic order (or N 3 LL if we ignore the missing 4-loop cusp anomalous dimension). This coefficient exhibits an amplitude level rapidity logarithm starting at O(α 2 s ) due to virtual top quark loops, which we treat using rapidity renormalization group (RG) evolution. Interestingly, this rapidity RG evolution appears in the matching coefficient between two effective theories around the heavy quark mass scale μ ≃ m t .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Mallat Scattering Transformation based surrogate for Magnetohydrodynamics

Abstract A Machine and Deep Learning (MLDL) methodology is developed and applied to give a high fidelity, fast surrogate for 2D resistive MagnetoHydroDynamic (MHD) simulations of Magnetic Liner Inertial Fusion (MagLIF) implosions. The resistive MHD code is used to generate an ensemble of implosions with different liner aspect ratios, initial gas preheat temperatures (that is, different adiabats), and different liner perturbations. The liner density and magnetic field as functions of x , y , and z were generated. The Mallat Scattering Transformation (MST) is taken of the logarithm of both fields and a Principal Components Analysis (PCA) is done on the logarithm of the MST of both fields. The fields are projected onto the PCA vectors and a small number of these PCA vector components are kept. Singular Value Decompositions of the cross correlation of the input parameters to the output logarithm of the MST of the fields, and of the cross correlation of the SVD vector components to the PCA vector components are done. This allows the identification of the PCA vectors vis-a-vis the input parameters. Finally, a Multi Layer Perceptron (MLP) neural network with ReLU activation and a simple three layer encoder/decoder architecture is trained on this dataset to predict the PCA vector components of the fields as a function of time. Details of the implosion, stagnation, and the disassembly are well captured. Examination of the PCA vectors and a permutation importance analysis of the MLP show definitive evidence of an inverse turbulent cascade into a dipole emergent behavior. The orientation of the dipole is set by the initial liner perturbation. The analysis is repeated with a version of the MST which includes phase, called Wavelet Phase Harmonics (WPH). While WPH do not give the physical insight of the MST, they can and are inverted to give field configurations as a function of time, including field-to-field correlations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Effect of plasticity on the experimental characterization of the creep property of a cement paste: Spherical vs. conical microindentation

Microindentation is today a powerful tool for rapidly characterizing the elastic modulus and the logarithmic basic creep of a cement paste. However, a theoretical work proved that a microindentation test with a sharp indenter shape involves stress concentration and delayed plasticity which can cause an overestimation of the estimated creep property. This work aims at experimentally investigating the effect of the shape indenter on the identification of the visco-elastic property of a cement paste by microindentation. First, several microindentation grids were carried out on a cement paste with both a Berkovich indenter and a spherical indenter at different penetration depths or load levels for load control (creep) tests or displacement control (relaxation) tests, respectively. As for a visco-elastic material the duality principle between creep and relaxation holds, a numerical method was developed for predicting the relaxation response from the assumed logarithmic creep compliance. The present results show that only spherical microindentation satisfy the duality principle for which creep and relaxation response can be predicted by a unique logarithmic creep compliance function. Finally, spherical microindentation creep tests at low load as well as spherical microindentation relaxation tests provide a greater indentation modulus M and contact creep modulus C{sub v} as likely less affected by possible plasticity effects.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Model Order Reduction Algorithm for Estimating the Absorption Spectrum

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the quantum propagator’s eigenspectrum for medium-to-large sized systems, traditional approaches based on the partial diagonalization of the propagator often encounter oscillatory and stagnating convergence. Electronic structure methods which solve the molecular response problem through the solution of spectrally shifted linear systems, such as the complex polarization propagator, offer an alternative approach which is agnostic to the underlying spectral density or domain location. This generality comes at a seemingly high computational cost associated with solving a large linear system for each spectral shift in some discretization of the spectral domain of interest. In this work, we present a novel, adaptive solution to this high computational overhead based on model order reduction techniques via interpolation. Model order reduction reduces the computational complexity of mathematical models and is ubiquitous in the simulation of dynamical systems and control theory. The efficiency and effectiveness of the proposed algorithm in the ab initio prediction of X-ray absorption spectra is demonstrated using a test set of challenging water clusters which are spectrally dense in the neighborhood of the oxygen K-edge. On the basis of a single, user defined tolerance we automatically determine the order of the reduced models and approximate the absorption spectrum up to the given tolerance. We also illustrate that, for the systems studied, the automatically determined model order increases logarithmically with the problem dimension, compared to a linear increase of the number of eigenvalues within the energy window. Furthermore, we observed that the computational cost of the proposed algorithm only scales quadratically with respect to the problem dimension.

IDREAM, K-Edge, theoretical, computational, electr↗

DOE OSTI2020

Universal scaling of weak localization in graphene due to bias-induced dispersion decoherence

The differential conductance of graphene is shown to exhibit a zero-bias anomaly at low temperatures, arising from a suppression of the quantum corrections due to weak localization and electron interactions. A simple rescaling of these data, free of any adjustable parameters, shows that this anomaly exhibits a universal, temperature- (T) independent form. According to this, the differential conductance is approximately constant at small voltages (V < kBT/e), while at larger voltages it increases logarithmically with the applied bias. For theoretical insight into the origins of this behaviour, which is inconsistent with electron heating, we formulate a model for weak-localization in the presence of nonequilibrium transport. According to this model, the applied voltage causes unavoidable dispersion decoherence, which arises as diffusing electron partial waves, with a spread of energies defined by the value of the applied voltage, gradually decohere with one another as they diffuse through the system. The decoherence yields a universal scaling of the conductance as a function of eV/kBT, with a logarithmic variation for eV/kBT > 1, variations in accordance with the results of experiment. Our theoretical description of nonequilibrium transport in the presence of this source of decoherence exhibits strong similarities with the results of experiment, including the aforementioned rescaling of the conductance and its logarithmic variation as a function of the applied voltage.

42 ENGINEERING↗

DOE OSTI2013

From dynamical systems to renormalization

In this paper we study logarithmic derivatives associated to derivations on completed graded Lie algebra, as well as the existence of inverses. These logarithmic derivatives, when invertible, generalize the exp-log correspondence between a Lie algebra and its Lie group. Such correspondences occur naturally in the study of dynamical systems when dealing with the linearization of vector fields and the non linearizability of a resonant vector fields corresponds to the non invertibility of a logarithmic derivative and to the existence of normal forms. These concepts, stemming from the theory of dynamical systems, can be rephrased in the abstract setting of Lie algebra and the same difficulties as in perturbative quantum field theory (pQFT) arise here. Surprisingly, one can adopt the same ideas as in pQFT with fruitful results such as new constructions of normal forms with the help of the Birkhoff decomposition. The analogy goes even further (locality of counter terms, choice of a renormalization scheme) and shall lead to more interactions between dynamical systems and quantum field theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

On the Debye–Hückel effect of electric screening

The paper considers non-linear self-consistent electric potential equation (Sec. I), due to a cloud made of a single species of electric charges, satisfying a Boltzmann distribution law (Sec. II). Exact solutions are obtained in a simple logarithmic form, in three cases: (Sec. III) spherical radial symmetry; (Sec. IV) plane parallel symmetry; (Sec. V) a special case of azimuthal-cylindrical symmetry. All these solutions, and their transformations (Sec. VI), involve the Debye-Hückel radius; the latter was originally defined from a solution of the linearized self-consistent potential equation. Using an exact solution of the self-consistent potential equation, the distance at which the potential vanishes differs from the Debye-Hückel radius by a factor of √(2). The preceding (Secs. II–VI) simple logarithmic exact solutions of the self-consistent potential equations involve no arbitrary constants, and thus are special or singular integrals not the general integral. The general solution of the self-consistent potential equation is obtained in the plane parallel case (Sec. VII), and it involves two arbitrary constants that can be reduced to one via a translation (Sec. VIII). The plots of dimensionless potential (Figure 1), electric field (Figure 2), charge density (Figure 3), and total charge between ζ and infinity (Figure 4), versus distance normalized to Debye-Hückel radius ζ ≡ z/a, show that (Sec. IX) there is a continuum of solutions, ranging from a charge distribution concentrated inside the Debye-Hückel radius to one spread-out beyond it. The latter case leads to the limiting case of logarithmic potential, and stronger electric field; the former case, of very concentrated charge distribution, leads to a fratricide effect and weaker electric field.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Numerical solution of the quantum Lenard-Balescu equation for a non-degenerate one-component plasma

We present a numerical solution of the quantum Lenard-Balescu equation using a spectral method, namely an expansion in Laguerre polynomials. This method exactly conserves both particles and kinetic energy and facilitates the integration over the dielectric function. To demonstrate the method, we solve the equilibration problem for a spatially homogeneous one-component plasma with various initial conditions. Unlike the more usual Landau/Fokker-Planck system, this method requires no input Coulomb logarithm; the logarithmic terms in the collision integral arise naturally from the equation along with the non-logarithmic order-unity terms. The spectral method can also be used to solve the Landau equation and a quantum version of the Landau equation in which the integration over the wavenumber requires only a lower cutoff. We solve these problems as well and compare them with the full Lenard-Balescu solution in the weak-coupling limit. Finally, we discuss the possible generalization of this method to include spatial inhomogeneity and velocity anisotropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

The effect of chain stiffness and salt on the elastic response of a polyelectrolyte

Here, We present simulations of the force-extension curves of strong polyelectrolytes with varying intrinsic stiffness as well as specifically treating hyaluronic acid, a polyelectrolyte of intermediate stiffness. Whereas fully flexible polyelectrolytes show a high-force regime where extension increases nearly logarithmically with force, we find that the addition of even a small amount of stiffness alters the short-range structure and removes this logarithmic elastic regime. This further confirms that the logarithmic regime is a consequence of the short-ranged “wrinkles” in the flexible chain. As the stiffness increases, the force-extension curves tend toward and reach the wormlike chain behavior. Using the screened Coulomb potential and a simple bead-spring model, the simulations are able to reproduce the hyaluronic acid experimental force-extension curves for salt concentrations ranging from 1 to 500 mM. Furthermore, the simulation data can be scaled to a universal curve like the experimental data. The scaling analysis is consistent with the interpretation that, in the low-salt limit, the hyaluronic acid chain stiffness scales with salt with an exponent of –0.7, rather than either of the two main theoretical predictions of –0.5 and –1. Furthermore, given the conditions of the simulation, we conclude that this exponent value is not due to counterion condensation effects, as had previously been suggested.

36 MATERIALS SCIENCE↗

DOE OSTI2024

On the accuracy of compressibility transformations

This study highlights the importance of satisfying the eddy viscosity equivalence below the logarithmic layer, to deriving accurate compressibility transformations. First, we analyze the ability of known transformations to satisfy the eddy viscosity equivalence and show that the accuracy of these transformations is strongly dependent on this ability. Second, in a step-by-step manner, we devise new transformations that satisfy this hypothesis. An approach based on curve fitting of the incompressible Direct Numerical Simulation data for eddy viscosity profiles below the logarithmic layer provides an extremely accurate transformation, which motivates self-contained methods, making use of mixing length formulas in the inner region. It is shown that the accuracy of existing transformations can be significantly improved by applying these ideas, below the logarithmic layer. Motivated by the effectiveness of the formulations derived from eddy viscosity equivalence, we introduce a new integral transformation based on Reynolds number equivalence between compressible and incompressible flows. This approach is based on defining a new compressible velocity scale, which affects the accuracy of transformations. Several choices for the velocity scale are tested, and in each attempt, it is shown that the eddy viscosity equivalence plays a very important role for the accuracy of compressibility transformations.

42 ENGINEERING↗

DOE OSTI2022

Opinion dynamics in financial markets via random networks

We investigate financial market dynamics by introducing a heterogeneous agent-based opinion formation model. In this work, we organize individuals in a financial market according to their trading strategy, namely, whether they are noise traders or fundamentalists. The opinion of a local majority compels the market exchanging behavior of noise traders, whereas the global behavior of the market influences the decisions of fundamentalist agents. We introduce a noise parameter, q , to represent the level of anxiety and perceived uncertainty regarding market behavior, enabling the possibility of adrift financial action. We place individuals as nodes in an Erdös-Rényi random graph, where the links represent their social interactions. At any given time, individuals assume one of two possible opinion states ±1 regarding buying or selling an asset. The model exhibits fundamental qualitative and quantitative real-world market features such as the distribution of logarithmic returns with fat tails, clustered volatility, and the long-term correlation of returns. We use Student’s t distributions to fit the histograms of logarithmic returns, showing a gradual shift from a leptokurtic to a mesokurtic regime depending on the fraction of fundamentalist agents. Furthermore, we compare our results with those concerning the distribution of the logarithmic returns of several real-world financial indices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Simulated Stochastic Approximation Annealing for Global Optimization with a Square-Root Cooling Schedule

Simulated annealing has been widely used in the solution of optimization problems. As known by many researchers, the global optima cannot be guaranteed to be located by simulated annealing unless a logarithmic cooling schedule is used. However, the logarithmic cooling schedule is so slow that no one can afford to have such a long CPU time. This paper proposes a new stochastic optimization algorithm, the so-called simulated stochastic approximation annealing algorithm, which is a combination of simulated annealing and the stochastic approximation Monte Carlo algorithm. Under the framework of stochastic approximation Markov chain Monte Carlo, it is shown that the new algorithm can work with a cooling schedule in which the temperature can decrease much faster than in the logarithmic cooling schedule, e.g., a square-root cooling schedule, while guaranteeing the global optima to be reached when the temperature tends to zero. The new algorithm has been tested on a few benchmark optimization problems, including feed-forward neural network training and protein-folding. The numerical results indicate that the new algorithm can significantly outperform simulated annealing and other competitors.

Liang, Faming↗

DOE OSTI2011

TESTING PHOTOMETRIC DIAGNOSTICS FOR THE DYNAMICAL STATE AND POSSIBLE INTERMEDIATE-MASS BLACK HOLE PRESENCE IN GLOBULAR CLUSTERS

Surface photometry is a necessary tool to establish the dynamical state of star clusters. We produce realistic HST-like images from N-body models of star clusters with and without central intermediate-mass black holes (IMBHs) in order to measure their surface brightness profiles. The models contain {approx}600,000 individual stars, black holes of various masses between 0% and 2% of the total mass, and are evolved for Hubble time. We measure surface brightness and star count profiles for every constructed image in order to test the effect of IMBHs on the central logarithmic slope, the core radius, and the half-light radius. We use these quantities to test diagnostic tools for the presence of central black holes using photometry. We find that the only models that show central shallow cusps with logarithmic slopes between -0.1 and -0.4 are those containing central black holes. Thus, the central logarithmic slope seems to be a good way to choose clusters suspected of containing IMBHs. Clusters with steep central cusps can definitely be ruled out to host an IMBH. The measured r{sub c} /r{sub h} ratio has similar values for clusters that have not undergone core-collapse and those containing a central black hole. We note that observed Galactic globular clusters have a larger span of values for central slope and r{sub c} /r{sub h} than our modeled clusters, and suggest possible reasons that could account for this and contribute to improved future models.

79 ASTRONOMY AND ASTROPHYSICS↗