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DOE OSTI2023

Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics

Here, the exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron–ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at a given time, and analyze: (1) the use of coupled versus auxiliary trajectories in evaluating the electron–nuclear correlation terms, (2) the approximation of using these terms within surface-hopping and Ehrenfest frameworks, and (3) the relevance of the exact conditions of zero population transfer away from nonadiabatic coupling regions and total energy conservation. Dynamics through the three-state conical intersection in the uracil radical cation as well as polaritonic models in one dimension are studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

MUonE sensitivity to new physics explanations of the muon anomalous magnetic moment

The MUonE experiment aims at a precision measurement of the hadronic vacuum polarization contribution to the muon g – 2, via elastic muon-electron scattering. Since the current muon g – 2 anomaly hints at the potential existence of new physics (NP) related to the muon, the question then arises as to whether the measurement of hadronic vacuum polarization in MUonE could be affected by the same NP as well. In this work, we address this question by investigating a variety of NP explanations of the muon g – 2 anomaly via either vector or scalar mediators with either flavor-universal, non-universal or even flavor-violating couplings to electrons and muons. We derive the corresponding MUonE sensitivity in each case and find that the measurement of hadronic vacuum polarization at the MUonE is not vulnerable to any of these NP scenarios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

$Ξ$ 𝑐 → $Ξ$ form factors from lattice QCD with domain-wall quarks: A new piece in the puzzle of $Ξ^0_𝑐$ decay rates

We present a lattice quantum chromodynamics (QCD) determination of the vector and axial-vector form factors that describe the charm-baryon semileptonic decays Ξ 𝑐 → Ξ⁢ℓ + ⁢𝜈 ℓ . The calculation uses a domain-wall action for the up, down, and strange quarks, and an anisotropic clover action for the charm quark. We use four ensembles of gauge-field configurations generated by the RBC and UKQCD collaborations, with lattice spacings between 0.111 and 0.073 fm and pion masses ranging from 420 to 230 MeV. We present Standard Model predictions for the decay rates and branching fractions of Ξ$^0_𝑐$ → Ξ$^−_𝑐$⁢ℓ + ⁢𝜈 ℓ and Ξ$^+_𝑐$ → Ξ$^0_𝑐$⁢ℓ + ⁢𝜈 ℓ for ℓ =𝑒, 𝜇. In particular, we obtain Γ⁡(Ξ$^0_𝑐$ → Ξ − ⁢𝑒 + ⁢𝜈 𝑒 )/|𝑉 𝑐⁢𝑠 | 2 = 0.2515⁢(73) ps −1 and ℬ⁡(Ξ$^0_𝑐$ → Ξ − ⁢𝑒 +⁢ 𝜈 𝑒 ) = 3.58⁢(12)%. These values are higher than those predicted by a previous lattice calculation and substantially higher than the experimentally measured values, but consistent with expectations from approximate 𝑆⁢𝑈⁡(3) flavor symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Interplaying mechanisms behind single inclusive jet suppression in heavy-ion collisions

The suppression factor for single inclusive jets in Pb + Pb collisions at the Large Hadron Collider (LHC) has a weak dependence on the transverse momentum $p_T$ and remains almost the same at two colliding energies, $\sqrt{s}$ = 2.76 and 5.02 TeV, though the central rapidity density of bulk hadrons increases by about 20%. Here, this phenomenon is investigated within the linear Boltzmann transport (LBT) model, which includes elastic and inelastic processes based on perturbative QCD for both jet shower and recoil medium partons as they propagate through a quark-gluon plasma (QGP). With the dynamic evolution of the QGP given by the 3 + 1 D CLVisc hydrodynamic model with event-by-event fully fluctuating initial conditions, single inclusive jet suppression in Pb + Pb collisions from LBT agrees well with experimental data. The weak $ \sqrt{s} $ and $p_T$ dependence of the jet suppression factor at LHC are found to result directly from the $ \sqrt{s} $ dependence of the initial jet $p_T$ spectra and slow $p_T$ dependence of the jet energy loss. Contributions from jet-induced medium response, influence of radial expansion, both of which depend on jet-cone size, and jet flavor composition all conjoin to give a slow $p_T$ dependence of jet energy loss and the single jet suppression factor R AA , their dependence on $\sqrt{s}$ , and jet-cone size. Single inclusive jet suppression at $\sqrt{s}$ = 200 GeV is also predicted that actually decreases slightly with p T in the $p_T$< 50 GeV/c range because of the steeper initial jet spectra though the $p_T$ dependence of the jet energy loss is weaker than that at LHC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Up, down, and strange nucleon axial form factors from lattice QCD

Here, we report a calculation of the nucleon axial form factors $G_A^q(Q^2)$ and $G_P^q(Q^2)$ for all three light quark flavors $q\in\{u,d,s\}$ in the range $0\leq Q^2\lesssim 1.2\text{ GeV}^2$ using lattice QCD. Our work was done using a single ensemble with pion mass 317 MeV and made use of the hierarchical probing technique to efficiently evaluate the required disconnected loops. We perform nonperturbative renormalization of the axial current, including a nonperturbative treatment of the mixing between light and strange currents due to the singlet-nonsinglet difference caused by the axial anomaly. The form factor shapes are fit using the model-independent $z$ expansion. From $G_A^q(Q^2)$, we determine the quark contributions to the nucleon spin and axial radii. By extrapolating the isovector $G_P^{u-d}(Q^2)$, we obtain the induced pseudoscalar coupling relevant for ordinary muon capture and the pion-nucleon coupling constant. We also found that the disconnected contributions to $G_P$ form factors are large, and give an interpretation based on the dominant influence of the pseudoscalar poles in these form factors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for flavor changing neutral current interactions of the top quark in final states with a photon and additional jets in proton-proton collisions at s = 13 TeV

A search for the production of a top quark in association with a photon and additional jets via flavor changing neutral current interactions is presented. The analysis uses proton-proton collision data recorded by the CMS detector at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb - 1 . The search is performed by looking for processes where a single top quark is produced in association with a photon, or a pair of top quarks where one of the top quarks decays into a photon and an up or charm quark. Events with an electron or a muon, a photon, one or more jets, and missing transverse momentum are selected. Multivariate analysis techniques are used to discriminate signal and standard model background processes. No significant deviation is observed over the predicted background. Observed (expected) upper limits are set on the branching fractions of top quark decays: B ( t → u γ ) < 0.95 × 10 - 5 ( 1.20 × 10 - 5 ) and B ( t → c γ ) < 1.51 × 10 - 5 ( 1.54 × 10 - 5 ) at 95% confidence level, assuming a single nonzero coupling at a time. The obtained limit for B ( t → u γ ) is similar to the current best limit, while the limit for B ( t → c γ ) is significantly tighter than previous results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Lepton universality violation with lepton flavor conservation in B-meson decays

Anomalies in semileptonic B-meson decays present interesting patterns that might be revealing the shape of the new physics to come. Under the assumption that neutrino and charged lepton mass terms are the only sources of flavor violation and given the hierarchy between the two, we find that charged lepton universality violation without charged lepton flavor violation naturally arises. This can account for a deficit of B + → K + μμ over B + → K + ee decays with new physics coupled predominantly to muons and a new physics scale of a few TeV. A generic prediction of this scenario is a large enhacement of tauonic B decay rates that, in particular, could accommodate an excess in B → D (*) τ ν. For the most part, the study is carried out in an effective field theory framework with an underlying SU(2) L × U(1) Y symmetry that emphasizes the model-independent correlations between low- and high-energy observables. As an example, a connection between B-decays and top physics is pointed out. To complement the discussion, all possible (spin 0 and 1) leptoquark models are matched to the low-energy field theory so that the effective analysis can be used to survey these candidates for new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Higgs-confinement transitions in QCD from symmetry protected topological phases

In gauge theories with fundamental matter there is typically no sharp way to distinguish confining and Higgs regimes, e.g. using generalized global symmetries acting on loop order parameters. It is standard lore that these two regimes are continuously connected, as has been explicitly demonstrated in certain lattice and continuum models. We point out that Higgsing and confinement sometimes lead to distinct symmetry protected topological (SPT) phases -- necessarily separated by a phase transition -- for ordinary global symmetries. We present explicit examples in 3+1 dimensions, obtained by adding elementary Higgs fields and Yukawa couplings to QCD while preserving parity P and time reversal T. In a suitable scheme, the confining phases of these theories are trivial SPTs, while their Higgs phases are characterized by non-trivial P- and T-invariant theta-angles θ f , θ g = π for flavor or gravity background gauge fields, i.e. they are topological insulators or superconductors. Finally, we consider conventional three-flavor QCD (without elementary Higgs fields) at finite U(1) B baryon-number chemical potential μ B , which preserves P and T. At very large μ B , three-flavor QCD is known to be a completely Higgsed color superconductor that also spontaneously breaks U(1) B . We argue that this high-density phase is in fact a gapless SPT, with a gravitational theta-angle θ g = π that safely co-exists with the U(1) B Nambu-Goldstone boson. We explain why this SPT motivates unexpected transitions in the QCD phase diagram, as well as anomalous surface modes at the boundary of quark-matter cores inside neutron stars.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Beyond ferryl-mediated hydroxylation: 40 years of the rebound mechanism and C–H activation

Since our initial report in 1976, the oxygen rebound mechanism has become the consensus mechanistic feature for an expanding variety of enzymatic C–H functionalization reactions and small molecule biomimetic catalysts. For both the biotransformations and models, an initial hydrogen atom abstraction from the substrate (R–H) by high-valent iron-oxo species (Fe n =O) generates a substrate radical and a reduced iron hydroxide, [Fe n-1 –OH ·R]. This caged radical pair then evolves on a complicated energy landscape through a number of reaction pathways, such as oxygen rebound to form R–OH, rebound to a non-oxygen atom affording R–X, electron transfer of the incipient radical to yield a carbocation, R + , desaturation to form olefins, and radical cage escape. These various flavors of the rebound process, often in competition with each other, give rise to the wide range of C–H functionalization reactions performed by iron-containing oxygenases. In this review, we first recount the history of radical rebound mechanisms, their general features, and key intermediates involved. We will discuss in detail the factors that affect the behavior of the initial caged radical pair and the lifetimes of the incipient substrate radicals. Several representative examples of enzymatic C–H transformations are selected to illustrate how the behaviors of the radical pair [Fe n-1 –OH ·R] determine the eventual reaction outcome. Finally, we discuss the powerful potential of “radical rebound” processes as a general paradigm for developing novel C–H functionalization reactions with synthetic, biomimetic catalysts. We envision that new chemistry will continue to arise by bridging enzymatic “radical rebound” with synthetic organic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Search for Z' bosons decaying to pairs of heavy Majorana neutrinos in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search for the production of pairs of heavy Majorana neutrinos (N ℓ ) from the decays of Z' bosons is performed using the CMS detector at the LHC. The data were collected in proton-proton collisions at a center-of-mass energy of $\sqrt s$ = 13 TeV, with an integrated luminosity of 138 fb –1 . The signature for the search is an excess in the invariant mass distribution of the final-state objects, two same-flavor leptons (e or μ) and at least two jets. No significant excess of events beyond the expected background is observed. Upper limits at 95% confidence level are set on the product of the Z' production cross section and its branching fraction to a pair of N ℓ , as functions of N ℓ and Z' boson masses (m N ℓ and m Z' , respectively) for m Z' from 0.4 to 4.6 TeV and m N ℓ from 0.1 TeV to m Z' /2. In the theoretical framework of a left-right symmetric model, exclusion bounds in the m N ℓ -m Z' plane are presented in both the electron and muon channels. The observed upper limit on m Z' reaches up to 4.42 TeV. These are the most restrictive limits to date on the mass of N ℓ as a function of the Z' boson mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Opportunistic CP violation

In the electroweak sector of the Standard Model, CP violation arises through a very particular interplay between the three quark generations, as described by the Cabibbo-Kobayashi-Maskawa (CKM) mechanism and the single Jarlskog invariant J 4 . Once generalized to the Standard Model Effective Field Theory (SMEFT), this peculiar pattern gets modified by higher-dimensional operators, whose associated Wilson coefficients are usually split into CP-even and odd parts. However, CP violation at dimension four, i.e., at the lowest order in the EFT expansion, blurs this distinction: any Wilson coefficient can interfere with J 4 and mediate CP violation. In this paper, we study such interferences at first order in the SMEFT expansion, $\mathcal{O}(1/Λ^2)$, and we capture their associated parameter space via a set of 1551 linear CP-odd flavor invariants. This construction describes both new, genuinely CP-violating quantities as well as the interference between J 4 and CP-conserving ones. We call this latter possibility opportunistic CP violation. Relying on an appropriate extension of the matrix rank to Taylor expansions, which we dub Taylor rank, we define a procedure to organize the invariants in terms of their magnitude, so as to retain only the relevant ones at a given precision. We explore how this characterization changes when different assumptions are made on the flavor structure of the SMEFT coefficients. Interestingly, some of the CP-odd invariants turn out to be less suppressed than J 4 , even when they capture opportunistic CPV, demonstrating that CP-violation in the SM, at dimension 4, is accidentally small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Octet baryon magnetic moments from lattice QCD: Approaching experiment from a three-flavor symmetric point

We used lattice QCD calculations with background magnetic fields to determine the magnetic moments of the octet baryons. Computations are performed at the physical value of the strange quark mass, and two values of the light quark mass, one corresponding to the SU(3) flavor-symmetric point, where the pion mass is m π ~ 800 MeV, and the other corresponding to a pion mass m π ~ 450 MeV. The moments are found to exhibit only mild pion-mass dependence when expressed in terms of appropriately chosen magneton units---the natural baryon magneton. This suggests that simple extrapolations can be used to determine magnetic moments at the physical point, and extrapolated results are found to agree with experiment within uncertainties. A curious pattern is revealed among the anomalous baryon magnetic moments which is linked to the constituent quark model, however, careful scrutiny exposes additional features. Relations expected to hold in the large-N c limit of QCD are studied; and, in one case, the quark model prediction is significantly closer to the extracted values than the large-N c prediction. The magnetically coupled Λ-Σ 0 system is treated in detail at the SU(3) F point, with the lattice QCD results comparing favorably with predictions based on SU(3) F symmetry. Our analysis enables the first extraction of the isovector transition magnetic polarizability. The possibility that large magnetic fields stabilize strange matter is explored, but such a scenario is found to be unlikely.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Flexible Siting Criteria and Staff Minimization for Micro-Reactors

The economic potential of micro-reactors is vast and underestimated. Commonly-emphasized applications include niche markets such as remote communities, mines and military bases. However, micro-reactors could be used as flexible energy generators also for larger markets, such as mobile and containerized agriculture and manufacturing facilities, district heating, micro-grids for data centers, sea ports, airports and hospitals. The implication is that micro-reactors may have to be deployed also in non-remote locations. Successful implementation of micro-reactors needs a navigable and predictable licensing process, technology-appropriate siting restrictions, risk-informed emergency and safety requirements, and practical operating and maintenance requirements. The primary goal of this project was to develop siting criteria that are tailored to micro-reactors deployable in densely-populated areas, e.g., urban environments. To achieve that goal, we compared the characteristics of the MIT research reactor (MITR) with those of leading micro-reactor concepts (e.g., eVinci, USNC, Aurora), and evaluated whether and how the MITR design basis (e.g., inherent safety features, engineered safety systems, source term, emergency planning and emergency operating procedures) and associated regulations may be applicable to these new micro-reactors as well. What makes MITR a unique analogue in this context is its small power rating (6 MWt) and physical size, mode of operations (24/7 with a somewhat more commercial flavor than typical university reactors), and especially its urban location. Of course significant differences exist, such as mission (power production vs. research) and the reactor design itself. Leveraging the MITR experience, this project was able to generate criteria that will allow micro-reactors to realize their full economic potential as flexible heat and electricity generators for a diverse portfolio of applications in non-remote locations. As such, the outcome of this project might encourage investment in and use of micro-reactors. A second goal of the project was to conceptualize a model of operations for micro-reactors that would minimize the staffing requirements, and thus reduce the cost of electricity and heat generated by these systems. Here too our approach was to systematically review the MITR experience and requirements, as well as survey the innovations in autonomous control technologies and monitoring (e.g., advanced sensors, drones, robotics, AI) that would permit a dramatic reduction in staffing at future micro-reactor installations. The scope of work was expanded after the start date to include also an evaluation of micro-reactor security, using the so-called consequence-based analysis, and the development of a methodology to perform dynamic risk assessment for micro-reactors, using system theory and modeling and simulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Monte Carlo event generator for initial conditions of conserved charges in nuclear geometry

At top collider energies where baryon stopping is negligible, the initial state of heavy-ion collisions is overall charge neutral and predominantly composed of gluons. Nevertheless, there can also be significant local fluctuations of the baryon number, strangeness, and electric charge densities about zero, perturbatively corresponding to the production of quark/antiquark pairs. These previously ignored local charge fluctuations can permit the study of charge diffusion in the quark-gluon plasma (QGP), even at top collider energies. In this paper we present a new model denoted ICCING (initial conserved charges in nuclear geometry) which can reconstruct the initial conditions of conserved charges in the QGP by sampling a (g→q¯q) splitting probability over the initial energy density. We find that the new charge distributions generally differ from the bulk energy density; in particular, the strangeness distribution is significantly more eccentric than standard bulk observables and appears to be associated with the geometry of hot spots in the initial state. The new information provided by these conserved charges opens the door to studying a wealth of new charge- and flavor-dependent correlations in the initial state and ultimately the charge transport parameters of the QGP.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Cross section and transverse single-spin asymmetry of muons from open heavy-flavor decays in polarized p + p collisions at s = 200 ? ? GeV

The cross section and transverse single-spin asymmetries of μ - and μ + from open heavy-flavor decays in polarized p+p collisions at √s = 200 GeV were measured in this paper by the PHENIX experiment during 2012 at the Relativistic Heavy Ion Collider. Because heavy-flavor production is dominated by gluon-gluon interactions at √s = 200 GeV, these measurements offer a unique opportunity to obtain information on the trigluon correlation functions. The measurements are performed at forward and backward rapidity (1.4 < |y| < 2.0) over the transverse momentum range of 1.25 < p T < 7 GeV/c for the cross section and 1.25 < p T < 5 GeV/c for the asymmetry measurements. The obtained cross section is compared to a fixed-order-plus-next-to-leading-log perturbative-quantum-chromodynamics calculation. Finally, the asymmetry results are consistent with zero within uncertainties, and a model calculation based on twist-3 three-gluon correlations agrees with the data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Neutrino signal from pair-instability supernovae

A very massive star with a carbon-oxygen core in the range of 64 M ⊙ < M CO < 133 M ⊙ is expected to undergo a very different kind of explosion known as a pair-instability supernova. Pair-instability supernovae are candidates for superluminous supernovae due to the prodigious amounts of radioactive elements they create. While the basic mechanism for the explosion is understood, how a star reaches a state is not, and thus observations of a nearby pair-instability supernova would allow us to test current models of stellar evolution at the extreme of stellar masses. Much will be sought within the electromagnetic radiation we detect from such a supernova but we should not forget that the neutrinos from a pair-instability supernova contain unique signatures of the event that unambiguously identify this type of explosion. Here we calculate the expected neutrino flux at Earth from two, one-dimensional pair-instability supernova simulations which bracket the mass range of stars which explode by this mechanism taking into account the full time and energy dependence of the neutrino emission and the flavor evolution through the outer layers of the star. We calculate the neutrino signals in five different detectors chosen to represent present or near future designs. We find the more massive progenitors explode as pair-instability supernova which can easily be detected in multiple different neutrino detectors at the “standard” supernova distance of 10 kpc producing several events in DUNE, JUNO, and Super-Kamiokande, while the lightest progenitors produce only a handful of events (if any) in the same detectors. The proposed Hyper-Kamiokande detector would detect neutrinos from a large pair-instability supernova as far as ~50 kpc allowing it to reach the Megallanic Clouds and the several very high mass stars known to exist there.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

The leptoquark Hunter’s guide: large coupling

Leptoquarks have recently received much attention especially because they may provide an explanation to the R D(&lowast;) and R K(&lowast;) anomalies in rare B meson decays. In a previous paper we proposed a systematic search strategy for all possible leptoquark flavors by focusing on leptoquark pair production. In this paper, we extend this strategy to large (order unity) leptoquark couplings which offer new search opportunities: single leptoquark production and t-channel leptoquark exchange with dilepton final states. We discuss the unique features of the different search channels and show that they cover complementary regions of parameter space. We collect and update all currently available bounds for the different flavor final states from LHC searches and from atomic parity violation measurements. As an application of our analysis, we find that current limits do not exclude a leptoquark explanation of the B physics anomalies but that the high luminosity run of the LHC will reach the most interesting parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Energy flow networks: deep sets for particle jets

A key question for machine learning approaches in particle physics is how to best represent and learn from collider events. As an event is intrinsically a variable-length unordered set of particles, we build upon recent machine learning efforts to learn directly from sets of features or “point clouds”. Adapting and specializing the “Deep Sets” framework to particle physics, we introduce Energy Flow Networks, which respect infrared and collinear safety by construction. We also develop Particle Flow Networks, which allow for general energy dependence and the inclusion of additional particle-level information such as charge and flavor. These networks feature a per-particle internal (latent) representation, and summing over all particles yields an overall event-level latent representation. We show how this latent space decomposition unifies existing event representations based on detector images and radiation moments. To demonstrate the power and simplicity of this set-based approach, we apply these networks to the collider task of discriminating quark jets from gluon jets, finding similar or improved performance compared to existing methods. We also show how the learned event representation can be directly visualized, providing insight into the inner workings of the model. These architectures lend themselves to efficiently processing and analyzing events for a wide variety of tasks at the Large Hadron Collider. Implementations and examples of our architectures are available online in our EnergyFlow package.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗