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DOE OSTI2020

De Sitter diagrammar and the resummation of time

Light scalars in inflationary spacetimes suffer from logarithmic infrared divergences at every order in perturbation theory. This corresponds to the scalar field values in different Hubble patches undergoing a random walk of quantum fluctuations, leading to a simple toy “landscape” on superhorizon scales, in which we can explore questions relevant to eternal inflation. However, for a sufficiently long period of inflation, the infrared divergences appear to spoil computability. Some form of renormalization group approach is thus motivated to resum the log divergences of conformal time. Such a resummation may provide insight into De Sitter holography. We present here a novel diagrammatic analysis of these infrared divergences and their resummation. Basic graph theory observations and momen- tum power counting for the in-in propagators allow a simple and insightful determination of the leading-log contributions. One thus sees diagrammatically how the superhorizon sector consists of a semiclassical theory with quantum noise evolved by a first-order, interacting classical equation of motion. This rigorously leads to the “Stochastic Inflation” ansatz developed by Starobinsky to cure the scalar infrared pathology nonperturbatively. Our approach is a controlled approximation of the underlying quantum field theory and is systematically improvable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Spin relaxation rate for heavy quarks in weakly coupled QCD plasma

We compute the relaxation rate of the spin density of heavy quarks in a perturbative QCD plasma to leading-log order in the coupling constant g. The spin relaxation rate Γ s in spin hydrodynamics is shown to be Γ s ~ g 4 log(1/g)T(T/M) 2 in the heavy-quark limit T/M $\ll$ 1, which is smaller than the relaxation rate of other non- hydrodynamic modes by additional powers of T/M. We demonstrate three different methods to evaluate the spin relaxation rate: 1) the Green-Kubo formula in the spin hydrodynamic regime, 2) the spin density correlation function in the strict hydrodynamic limit, and 3) quantum kinetic theory of the spin distribution function in momentum space. We highlight the interesting differences between these methods, while they are ultimately connected to each other by the underlying Ward-Takahashi identity for the non-conserved spin density.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Linear growth of circuit complexity from Brownian dynamics

How rapidly can a many-body quantum system generate randomness? Using path integral methods, we demonstrate that Brownian quantum systems have circuit complexity that grows linearly with time. In particular, we study Brownian clusters of N spins or fermions with time-dependent all-to-all interactions, and calculate the Frame Potential to characterize complexity growth in these models. In both cases the problem can be mapped to an effective statistical mechanics problem which we study using path integral methods. Within this framework it is straightforward to show that the kth Frame Potential comes within ϵ of the Haar value after a time of order t ~ kN + k log k + log ϵ –1 . Using a bound on the diamond norm, this implies that such circuits are capable of coming very close to a unitary k-design after a time of order t ~ kN. We also consider the same question for systems with a time-independent Hamiltonian and argue that a small amount of time-dependent randomness is sufficient to generate a k-design in linear time provided the underlying Hamiltonian is quantum chaotic. These models provide explicit examples of linear complexity growth that are analytically tractable and are directly applicable to practical applications calling for unitary k-designs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

The analytic structure of non-global logarithms: Convergence of the dressed gluon expansion

Non-global logarithms (NGLs) are the leading manifestation of correlations between distinct phase space regions in QCD and gauge theories and have proven a challenge to understand using traditional resummation techniques. Recently, the dressed gluon ex-pansion was introduced that enables an expansion of the NGL series in terms of a “dressed gluon” building block, defined by an all-orders factorization theorem. Here, we clarify the nature of the dressed gluon expansion, and prove that it has an infinite radius of convergence as a solution to the leading logarithmic and large-N c master equation for NGLs, the Banfi-Marchesini-Smye (BMS) equation. The dressed gluon expansion therefore provides an expansion of the NGL series that can be truncated at any order, with reliable uncertainty estimates. In contrast, manifest in the results of the fixed-order expansion of the BMS equation up to 12-loops is a breakdown of convergence at a finite value of α s log. We explain this finite radius of convergence using the dressed gluon expansion, showing how the dynamics of the buffer region, a region of phase space near the boundary of the jet that was identified in early studies of NGLs, leads to large contributions to the fixed order expansion. We also use the dressed gluon expansion to discuss the convergence of the next-to-leading NGL series, and the role of collinear logarithms that appear at this order. Finally, we show how an understanding of the analytic behavior obtained from the dressed gluon expansion allows us to improve the fixed order NGL series using conformal transformations to extend the domain of analyticity. Furthermore, this allows us to calculate the NGL distribution for all values of α s log from the coefficients of the fixed order expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effective field theory approach to heavy quark fragmentation

Using an approach based on Soft Collinear Effective Theory (SCET) and Heavy Quark Effective Theory (HQET) we determine the b-quark fragmentation function from electron-positron annihilation data at the Z-boson peak at next-to-next-to leading order with next-to-next-to leading log resummation of DGLAP logarithms, and next-to-next-to-next-to leading log resummation of endpoint logarithms. This analysis improves, by one order, the previous extraction of the b-quark fragmentation function. We find that while the addition of the next order in the calculation does not much shift the extracted form of the fragmentation function, it does reduce theoretical errors indicating that the expansion is converging. Using an approach based on effective field theory allows us to systematically control theoretical errors. Furthermore, while the fits of theory to data are generally good, the fits seem to be hinting that higher order correction from HQET may be needed to explain the b-quark fragmentation function at smaller values of momentum fraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Resummation of boson-jet correlation at hadron colliders

We perform a precise calculation of the transverse momentum (${\rightarrow}\atop{q}$ T ) distribution of the boson+jet system in boson production events. The boson can be either a photon, W, Z or Higgs boson with mass mV , and ${\rightarrow}\atop{q}$ T is the sum of the transverse momenta of the boson and the leading jet with magnitude q T = |${\rightarrow}\atop{q}$ T |. Using renormalization group techniques and soft-collinear effective theory, we resum logarithms log(Q/q T ) and log R at next-to-leading logarithmic accuracy including the non-global logarithms, where Q and R are respectively the hard scattering energy and the radius of the jet. Specifically, we investigate two scenarios of p$J\atop{T}$ ≲ mV or p$J\atop{T}$ ≳ m V in Z+jet events, and we examine the qT distributions with different jet radii and study the effect of non-global logarithms. In the end we compare our theoretical calculations with Monte Carlo simulations and data from the LHC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The LPM effect in sequential bremsstrahlung: nearly complete results for QCD

The splitting processes of bremsstrahlung and pair production in a medium are coherent over large distances in the very high energy limit, which leads to a suppression known as the Landau-Pomeranchuk-Migdal (LPM) effect. We continue study of the case when the coherence lengths of two consecutive splitting processes overlap (which is important for understanding corrections to standard treatments of the LPM effect in QCD), avoiding soft-emission approximations. Previous work has computed overlap effects for double splitting g → gg → ggg. To make use of those results, one also needs calculations of related virtual loop corrections to single splitting g → gg in order to cancel severe (power-law) infrared (IR) divergences. This paper provides calculations of nearly all such processes involving gluons and discusses how to organize the results to demonstrate the cancellation. In the soft emission limit, our results reproduce the known double-log behavior of earlier authors who worked in leading-log approximation. We also present a first (albeit numerical and not yet analytic) investigation of sub-leading, single IR logarithms. Ultraviolet divergences appearing in our calculations correctly renormalize the coupling αs in the usual LPM result for leading-order g → gg.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Subleading corrections to the S 3 free energy of necklace quiver theories dual to massive IIA

We investigate the S 3 free energy of N = 3 Chern-Simons-matter quiver gauge theories with gauge group U(N) r (r ≥ 2) where the sum of Chern-Simons levels does not vanish, beyond the leading order in the large-N limit. We take two different approaches to explore the sub-leading structures of the free energy. First we evaluate the matrix integral for the partition function in the ’t Hooft limit using a saddle point approximation. Second we use an ideal Fermi-gas model to compute the same partition function, but in the limit of fixed Chern-Simons levels. The resulting expressions for the free energy F = – log Z are then compared in the overlapping parameter regime. The Fermi-gas approach also hints at a universal 1/6 log N correction to the free energy. Since the quiver gauge theories we consider are dual to massive Type IIA theory, we expect the sub-leading correction of the planar free energy in the large ’t Hooft parameter limit to match higher-derivative corrections to the tree-level holographic dual free energy, which have not yet been fully investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Extracting the asymptotic behavior of S-matrix elements from their phases

The asymptotic kinematic limits of S-matrices are dominated by large logarithms which, roughly speaking, fall into two categories: those which are controlled by a renormalization group (RG) scale, which we may think of as logs involving ratios of invariant mass scales, and those which are functions of ratios of rapidities, so called “rapidity logs”. It has been pointed out by Caron-Huot and Wilhlem [1] that RG anomalous dimension can be extracted from the phase of the S-matrix, which can greatly simplify calculations via unitarity methods. In this paper we generalize the results of [1] to show that the phase can be used to reconstruct rapidity anomalous dimensions, by performing a special type of complex boost. The methodology introduced allows one to calculate without the need for a rapidity regulator which can lead to significant simplifications. We demonstrate the use of this method to derive the rapidity anomalous dimensions in the Sudakov form factor and the two parton soft function at two loops order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Quantum Spectral Methods for Differential Equations

Recently developed quantum algorithms address computational challenges in numerical analysis by performing linear algebra in Hilbert space. Such algorithms can produce a quantum state proportional to the solution of a d-dimensional system of linear equations or linear differential equations with complexity poly(logd). While several of these algorithms approximate the solution to within ϵ with complexity poly(log(1/ϵ)), no such algorithm was previously known for differential equations with time-dependent coefficients. In this work, we develop a quantum algorithm for linear ordinary differential equations based on so-called spectral methods, an alternative to finite difference methods that approximates the solution globally. Using this approach, we give a quantum algorithm for time-dependent initial and boundary value problems with complexity poly(logd, log(1/ϵ)).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Creep Properties of Shale and Predicted Impact on Proppant Embedment for the Caney Shale, Oklahoma

The Caney shale is an emerging hydrocarbon play located in southwest Oklahoma, USA. Within the Caney shale exist facies which were initially dubbed “reservoir” and “ductile” based on evaluation of well logging data. While past work has shown the distinction of “brittle” and “ductile” is not mechanically justifiable according to formal definitions, here the current work shows some important differences between nominally ductile and reservoir zones. First, the “ductile” zones are more clay rich and have textural differences which can be expected to lead to differences in mechanical properties. One important impact of these differences is observed in triaxial creep experiments showing the “ductile” zones are more prone to creep deformation. Numerical simulations predict the “reservoir” zones will experience very little proppant embedment due to creep deformation of hydraulic fractures around proppant particles. On the other hand, “ductile” zones can be expected to undergo creep-driven proppant embedment leading to loss of fracture aperture ranging up to 100% loss, depending upon the spatial density of the proppant distribution. Hence, this research shows the identification of nominally “ductile” zones from well logs, while a misnomer, can be useful in finding clay-rich, creep-prone zones which will be the most prone to proppant embedment and hence vulnerable to greater production decline over time.

58 GEOSCIENCES↗
DOE OSTI2022

Design and implementation of dynamic I/O control scheme for large scale distributed file systems

In this paper, we have analyzed the input/output (I/O) activities of Cori, which is a high-performance computing system at the National Energy Research Scientific Computing Center at Lawrence Berkeley National Laboratory. Our analysis results indicate that most users do not adjust storage configurations but rather use the default settings. In addition, owing to the interference from many applications running simultaneously, the performance varies based on the system status. To configure file systems autonomously in complex environments, we developed DCA-IO, a dynamic distributed file system configuration adjustment algorithm that utilizes the system log information to adjust storage configurations automatically. Our scheme aims to improve the application performance and avoid interference from other applications without user intervention. Moreover, DCA-IO uses the existing system logs and does not require code modifications, an additional library, or user intervention. To demonstrate the effectiveness of DCA-IO, we performed experiments using I/O kernels of real applications in both an isolated small-sized Lustre environment and Cori. Our experimental results shows that our scheme can improve the performance of HPC applications by up to 263% with the default Lustre configuration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Design and Synthesis of Nanosensor Based on CdSe Quantum Dots Functionalized with 8-Hydroxyquinoline: a Fluorescent Sensor for Detection of Al{sup 3+} in Aqueous Solution

A novel nanosensor based on CdSe quantum dots (QDs) capped with 8-hydroxyqunoline (HQ) was developed for Al{sup 3+} ions determination in aqueous solutions. The method is based on the fluorescence enhancement of the HQ functionalized QDs in the presence of Al{sup 3+} ions, due to the strong interaction between Al{sup 3+} and HQ. Prepared nanosensor exhibited an acceptable selectivity and sensitivity for Al{sup 3+} ions in the presence of other metal ions. Plot of Log(I/I{sub 0}) against Log[Al{sup 3+}] shows a good linearity in the range of 0.02–3.0 mM, and the method could be used for detection of Al{sup 3+} ions concentration in aqueous solutions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

On Random Partitions Induced by Random Maps

The partition lattice of the set [n] with respect to refinement is studied. Any map ϕ: [n] → [n], is associated with a partition of [n] by taking preimages of the elements. Assume that t partitions p{sub 1}, p{sub 2}, . . . , p{sub t} are chosen independently according to the uniform measure on the set of mappings [n] → [n]. It is shown that the probability for the coarsest refinement of all the partitions pi to be the finest partition {{1}, . . . , {n}} tends to 1 for any t ≥ 3 and to e{sup −1/2} for t = 2. It is also proved that the probability for the finest coarsening of the partitions pi to be the one-block partition tends to 1 as t(n) − log n→∞ and tends to 0 as t(n) − log n→−∞. The size of the maximal block of the finest coarsening of all the pi for a fixed t is also studied.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Pareto-Lognormal Modeling of Known and Unknown Metal Resources. II. Method Refinement and Further Applications

Pareto-lognormal modeling of worldwide metal deposit size–frequency distributions was proposed in an earlier paper (Agterberg in Nat Resour 26:3–20, 2017). In the current paper, the approach is applied to four metals (Cu, Zn, Au and Ag) and a number of model improvements are described and illustrated in detail for copper and gold. The new approach has become possible because of the very large inventory of worldwide metal deposit data recently published by Patiño Douce (Nat Resour 25:97–124, 2016c). Worldwide metal deposits for Cu, Zn and Ag follow basic lognormal size–frequency distributions that form straight lines on lognormal Q–Q plots. Au deposits show a departure from the straight-line model in the vicinity of their median size. Both largest and smallest deposits for the four metals taken as examples exhibit hyperbolic size–frequency relations and their Pareto coefficients are determined by fitting straight lines on log rank–log size plots. As originally pointed out by Patiño Douce (Nat Resour Res 25:365–387, 2016d), the upper Pareto tail cannot be distinguished clearly from the tail of what would be a secondary lognormal distribution. The method previously used in Agterberg (2017) for fitting the bridge function separating the largest deposit size–frequency Pareto tail from the basic lognormal is significantly improved in this paper. A new method is presented for estimating the approximate deposit size value at which the upper tail Pareto comes into effect. Although a theoretical explanation of the proposed Pareto-lognormal distribution model is not a required condition for its applicability, it is shown that existing double Pareto-lognormal models based on Brownian motion generalizations of the multiplicative central limit theorem are not applicable to worldwide metal deposits. Neither are various upper tail frequency amplification models in their present form. Although a physicochemical explanation remains possible, it is argued that preferential mining of the largest and smallest orebodies can have economic historical reasons. The size–frequency distribution of uranium can be regarded as lognormal without Pareto tails. At the end of the paper, it is shown that original copper deposit size data can be used for forward projection of discovery trends toward the end of this century.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The protein and neutral lipid composition of lipid droplets isolated from the fission yeast, Schizosaccharomyces pombe

Lipid droplets consist of a core of neutral lipids surrounded by a phospholipid monolayer with bound proteins. Much of the information on lipid droplet function comes from proteomic and lipodomic studies that identify the components of droplets isolated from organisms throughout the phylogenetic tree. Here, we add to that important inventory by reporting lipid droplet factors from the fission yeast, Schizosaccharomyces pombe . Unique to this study was the fact that cells were cultured in three different environments: 1) late log growth phase in glucose-based media, 2) stationary phase in glucosebased media, and 3) late log growth phase in media containing oleic acid. We confirmed colocalization of major factors with lipid droplets using live-cell fluorescent microscopy. We also analyzed droplets from each of the three conditions for sterol ester (SE) and triacylglycerol (TAG) content, along with their respective fatty acid compositions. Here, we identified a previously undiscovered lipid droplet protein, Vip1p, which affects droplet size distribution. The results provide further insight into the workings of these ubiquitous organelles.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Diagnostic assessment of reservoir response to fracturing: a case study from Hydraulic Fracturing Test Site (HFTS) in Midland Basin

Abstract This paper outlines a data collection and diagnostics case study involving multiple horizontal shale wells. We look at well production profiles using rate transient analysis, differences in near wellbore complexity, geologic variations within the area of interest, as well as compositional differences in the rocks based on cores obtained from within the stimulated reservoir. The Hydraulic Fracturing Test Site is a multi-well experiment involving stimulation of unconventional shale wells in the southeastern Midland portion of the Permian Basin. The targeted formations include both the upper as well as the middle Wolfcamp formations, also referred alternatively as Wolfcamp A and Wolfcamp B. Data integration and analysis shared in this paper help us understand the various geologic controls impacting well productivity, particularly the wide variance observed between the Wolfcamp A and Wolfcamp B formations. Rate transient analysis indicates similar system permeabilities for stimulated wells. However, we observe higher effective fracture half-lengths for upper Wolfcamp wells. Using observations from 3D seismic interpretations (such as pad scale faults) as well as petrophysical and image log data, we highlight the substantial differences in stimulation as we move along the well laterals from the heel toward the toe sections. These differences are further reconciled with observations from zones with high data density at the core locations through stimulated rock, as well as independent data such as microseismic emissions. At the test site, Wolfcamp A was found to be relatively quartz rich with significant heterogeneity whereas Wolfcamp B is richer in clay and organic content. This impacts the geomechanical characteristics of the rock mass with much higher natural fracture density in the shallower interval. Thus, the fracture growth is more uniform in the deeper interval and more heterogeneous with branching likely in upper interval. Increased complexity also leads to consistently better productivity from the wells in the shallower interval as demonstrated from RTA results. This case study is unique because it provides valuable insights from actual sampling of the stimulated zones in hydraulically fractured wells and helps understand impact of various factors that contribute toward variability in well production. The findings from this study provides insights into need for optimization of completion designs in the various Wolfcamp landing zones, such as optimization of cluster or fracture spacing in various Wolfcamp intervals. In addition, it provides a useful template for data collection and research direction in future field test sites of similar nature in unconventional reservoirs.

Energy & Fuels↗
DOE OSTI2017

Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules

A method is developed for the prediction of mass spectral ion counts of drug-like molecules using in silico calculated chemometric data. Various chemometric data, including polar and molecular surface areas, aqueous solvation free energies, and gas-phase and aqueous proton affinities were computed, and a statistically significant relationship between measured mass spectral ion counts and the combination of aqueous proton affinity and total molecular surface area was identified. In particular, through multilinear regression of ion counts on predicted chemometric data, we find that log{sub 10}(MS ion counts) = –4.824 + c{sub 1}•PA + c{sub 2}•SA, where PA is the aqueous proton affinity of the molecule computed at the SMD(aq)/M06-L/MIDI!//M06-L/MIDI! level of electronic structure theory, SA is the total surface area of the molecule in its conjugate base form, and c{sub 1} and c{sub 2} have values of –3.912 × 10{sup –2} mol kcal{sup –1} and 3.682 × 10{sup –3} Å{sup –2}. On a 66-molecule training set, this regression exhibits a multiple R value of 0.791 with p values for the intercept, c{sub 1}, and c{sub 2} of 1.4 × 10{sup –3}, 4.3 × 10{sup –10}, and 2.5 × 10{sup –6}, respectively. Application of this regression to an 11-molecule test set provides a good correlation of prediction with experiment (R = 0.905) albeit with a systematic underestimation of about 0.2 log units. This method may prove useful for semiquantitative analysis of drug metabolites for which MS response factors or authentic standards are not readily available. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗