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DOE OSTI2022

Semileptonic form factors for $$B\rightarrow D^*\ell \nu $$ at nonzero recoil from $$2+1$$-flavor lattice QCD: Fermilab Lattice and MILC Collaborations

Abstract We present the first unquenched lattice-QCD calculation of the form factors for the decay $$B\rightarrow D^*\ell \nu $$ B → D ∗ ℓ ν at nonzero recoil. Our analysis includes 15 MILC ensembles with $$N_f=2+1$$ N f = 2 + 1 flavors of asqtad sea quarks, with a strange quark mass close to its physical mass. The lattice spacings range from $$a\approx 0.15$$ a ≈ 0.15 fm down to 0.045 fm, while the ratio between the light- and the strange-quark masses ranges from 0.05 to 0.4. The valence b and c quarks are treated using the Wilson-clover action with the Fermilab interpretation, whereas the light sector employs asqtad staggered fermions. We extrapolate our results to the physical point in the continuum limit using rooted staggered heavy-light meson chiral perturbation theory. Then we apply a model-independent parametrization to extend the form factors to the full kinematic range. With this parametrization we perform a joint lattice-QCD/experiment fit using several experimental datasets to determine the CKM matrix element $$|V_{cb}|$$ | V cb | . We obtain $$\left| V_{cb}\right| = (38.40 \pm 0.68_{\text {th}} \pm 0.34_{\text {exp}} \pm 0.18_{\text {EM}})\times 10^{-3}$$ V cb = ( 38.40 ± 0 . 68 th ± 0 . 34 exp ± 0 . 18 EM ) × 10 - 3 . The first error is theoretical, the second comes from experiment and the last one includes electromagnetic and electroweak uncertainties, with an overall $$\chi ^2\text {/dof} = 126/84$$ χ 2 /dof = 126 / 84 , which illustrates the tensions between the experimental data sets, and between theory and experiment. This result is in agreement with previous exclusive determinations, but the tension with the inclusive determination remains. Finally, we integrate the differential decay rate obtained solely from lattice data to predict $$R(D^*) = 0.265 \pm 0.013$$ R ( D ∗ ) = 0.265 ± 0.013 , which confirms the current tension between theory and experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Non-perturbative quarkonium dissociation rates in strongly coupled quark-gluon plasma

Heavy quarks and quarkonia are versatile probes of the transport properties of the hot QCD medium produced in ultra-relativistic heavy-ion collisions (URHICs). A robust description of heavy-flavor transport coefficients requires a microscopic approach that treats the open and hidden heavy-flavor sectors on the same footing. Here, we employ the quantum many-body T -matrix formalism to evaluate the dissociation rates of heavy quarkonia in the quark-gluon plasma (QGP). The basic ingredient is the heavy-light T -matrix, which utilizes a nonperturbative driving kernel constrained by lattice-QCD data. Its resummation in a ladder series provides a much enhanced interaction strength compared to a previously used perturbative coupling to the quasiparticle partons in the QGP. The in-medium quarkonium properties, particularly their temperature-dependent binding energies, are obtained from selfconsistent calculations with the same interaction kernel, including interference effects (also referred to as the imaginary part of the heavy-quark potential) as well as off-shell parton spectral functions. We systematically investigate the interplay of these effects and elaborate on the connections to the dipole approximation used in effective field theory.

effective field theories of QCD↗

DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. I. Axial gauge

Here, tools necessary for quantum simulations of 1+1 dimensional quantum chromodynamics are developed. When formulated in axial gauge and with two flavors of quarks, this system requires 12 qubits per spatial site with the gauge fields included via nonlocal interactions. Classical computations and D-wave’s quantum annealer advantage are used to determine the hadronic spectrum, enabling a decomposition of the masses and a study of quark entanglement. Color “edge” states confined within a screening length of the end of the lattice are found. IBM’s seven-qubit quantum computers, ibmq_jakarta and ibm_perth, are used to compute dynamics from the trivial vacuum in one-flavor QCD with one spatial site. More generally, the Hamiltonian and quantum circuits for time evolution of 1+1 dimensional SU(N c ) gauge theory with Nf flavors of quarks are developed, and the resource requirements for large-scale quantum simulations are estimated.

1+1 dimensions↗

DOE OSTI2025

Symmetry transmutation and anomaly matching

We explore a situation where a global symmetry of the ultraviolet (UV) theory does not act faithfully on the local infrared (IR) degrees of freedom, but instead acts effectively as a higher-form symmetry. We refer to this phenomenon as symmetry transmutation, where the UV symmetry is “transmuted” into a higher-form symmetry in the IR. Notably, unlike emergent (accidental) symmetries, which are approximate, these symmetries are exact. We illustrate the ubiquity of this phenomenon in various continuum and lattice systems and provide examples where the ’t Hooft anomalies of the UV symmetry are matched by those of the new higher-form symmetry in the IR. We also show that in certain phases and for certain energies, the UV baryon-number symmetry of one-flavor QCD is transmuted into a discrete one-form global symmetry. Finally, we compare our symmetry transmutation to the well-known phenomenon of symmetry fractionalization.

Anomalies in Field and String Theories↗

DOE OSTI2025

EIC Physics from Lattice QCD: investigations beyond leading twist

This project proposes theoretical studies of Quantum Chromodynamics (QCD), the theory describing the strong nuclear force among the building blocks (quarks and gluons) of the visible matter. These appear only confined within hadrons, that make up more than 99% of the mass of the matter. Understanding QCD will significantly advance many aspects of science, from the sub-nuclear interactions to astrophysics, and a quantitative theoretical description is imperative. However, this is a challenging task because QCD is a highly nonlinear theory. We propose hadron structure calculations within lattice QCD (LQCD), an ideal ab initio approach based on space-time discretization, which allows the study of the properties of fundamental particles numerically. This is done by defining the continuous equations on a discrete four-dimensional lattice, which results in equations with hundreds of billions of degrees of freedom, and must be simulated in powerful computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Close Proximity to a Quantum Phase Transition in TmZn2⁢GaO5

TmZn2⁢GaO5 is a newly synthesized triangular lattice magnet that exhibits a unique quantum phase characterized by strong Ising anisotropy, a pseudodoublet crystal electric field ground state, and a low-energy gapped excitation at the 𝐾 point. Unlike its well-known counterparts, TmMgGa⁢O4 and YbMgGa⁢O4, this material crystallizes in a distinct hexagonal structure, leading to a platform for investigating frustrated magnetism. Magnetic susceptibility, heat capacity, and inelastic neutron scattering measurements confirm the absence of long-range magnetic order down to 50 mK, placing TmZn2⁢GaO5 in a distinct region of the transverse-field Ising model phase diagram. Theoretical calculations based on spin-wave theory and mean-field modeling reproduce key experimental observations, reinforcing the material’s placement in a quantum disordered or multipolar state near a quantum critical point that separates it from the low-energy phase of TmMgGa⁢O4. These results highlight its potential for exploring quantum disordered states, anisotropic excitations, and exotic quantum phases in frustrated spin systems.

Ennis, Matthew [Department of Physics, Duke Univer↗

DOE OSTI2021

Charge completeness and the massless charge lattice in F-theory models of supergravity

We prove that, for every 6D supergravity theory that has an F-theory description, the property of charge completeness for the connected component of the gauge group (meaning that all charges in the corresponding charge lattice are realized by massive or massless states in the theory) is equivalent to a standard assumption made in F-theory for how geometry encodes the global gauge theory by means of the Mordell-Weil group of the elliptic fibration. This result also holds in 4D F-theory constructions for the parts of the gauge group that come from sections and from 7-branes. We find that in many 6D F-theory models the full charge lattice of the theory is generated by massless charged states; this occurs for each gauge factor where the associated anomaly coefficient satisfies a simple positivity condition. We describe many of the cases where this massless charge sufficiency condition holds, as well as exceptions where the positivity condition fails, and analyze the related global structure of the gauge group and associated Mordell-Weil torsion in explicit F-theory models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic states and lattice vibrations accelerate spin relaxation, significantly limiting their practical applications. Recently, ab initio simulations have made it possible to advance our understanding of phonon-induced magnetic relaxation, but significant deviations from experiments have often been observed. The description of molecules’ electronic structure has been mostly based on complete active space self-consistent field (CASSCF) calculations, and the impact of electron correlation beyond the active space remains largely unexplored. In this study, we provide the first systematic investigation of spin-phonon relaxation in SMMs with post-CASSCF multiconfigurational methods, specifically CAS followed by second-order perturbation theory and multiconfiguration pair-density functional theory. Taking Co(II)- and Dy(III)-based SMMs as case studies, we analyze how electron correlation influences spin-phonon relaxation rates across a range of temperatures, comparing theoretical predictions with experimental observations. Our findings demonstrate that post-CASSCF treatments make it possible to achieve quantitative predictions for Co(II)-based SMMs. For Dy(III)-based systems, however, accurate predictions require consideration of additional effects, underscoring the urgent necessity of further advancing the study of the effects of electronic correlation in these complex systems.

Energy↗

DOE OSTI2021

Computational design of quantum defects in two-dimensional materials

We report missing atoms or atom substitutions (point defects) in crystal lattices in two-dimensional (2D) materials are potential hosts for emerging quantum technologies, such as single-photon emitters and spin quantum bits (qubits). First-principles-guided design of quantum defects in 2D materials is paving the way for rational spin qubit discovery. Here we discuss the frontier of first-principles theory development and the challenges in predicting the critical physical properties of point defects in 2D materials for quantum information technology, in particular for optoelectronic and spin-optotronic properties. Strong many-body interactions at reduced dimensionality require advanced electronic structure methods beyond mean-field theory. The great challenges for developing theoretical methods that are appropriate for strongly correlated defect states, as well as general approaches for predicting spin relaxation and the decoherence time of spin defects, are yet to be addressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

The three-pion K -matrix at NLO in ChPT

The three-particle K-matrix, Κ df,3 , is a scheme-dependent quantity that parametrizes short-range three-particle interactions in the relativistic-field-theory three-particle finite-volume formalism. In this work, we compute its value for systems of three pions in all isospin channels through next-to-leading order in Chiral Perturbation Theory, generalizing previous work done at maximum isospin. We obtain analytic expressions through quadratic order (or cubic order, in the case of zero isospin) in the expansion about the three-pion threshold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Three-particle formalism for multiple channels: the ηππ + $ K\overline{K}\pi $ system in isosymmetric QCD

We generalize previous three-particle finite-volume formalisms to allow for multiple three-particle channels. For definiteness, we focus on the two-channel ηππ and $ K\overline{K}\pi $ system in isosymmetric QCD, considering the positive G parity sector of the latter channel, and neglecting the coupling to modes with four or more particles. The formalism we obtain is thus appropriate to study the b 1 (1235) and η(1295) resonances. The derivation is made in the generic relativistic field theory approach using the time-ordered perturbation theory method. We study how the resulting quantization condition reduces to that for a single three-particle channel when one drops below the upper ($ K\overline{K}\pi $) threshold. We also present parametrizations of the three-particle K matrices that enter into the formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Dynamic Scaling Analysis of Accelerated Irradiation Testing on Additive Manufacturing Materials by Positron Annihilation

The timely applications of Additive Manufacturing (AM) materials in nuclear environments require accelerated irradiation tests, mainly ion irradiation to enable rapid prototyping. Low dose ion irradiation would cause sub-nanostructure changes by generation of lattice defects, vacancies, vacancy clusters and voids and void swelling caused by cellular dislocations. Positron Annihilation Lifetime (PAL), a novel technology, sensitive towards sub-nanostructure morphology with high accuracy (about 10-7 vacancy per atom), supported by Transition Electron Microscope (TEM) would be applied to identify the type and total size of the defects. The subsequent PAL measurements and TEM surface studies would be followed by PAL analysis that includes sophisticated trapping model. The PAS results would become an input to dynamic scaling analysis (that predicts radiation effects from low dose studies for high dose effects), which incorporate mean-field theory model. The final effect is an in-depth understanding of the microstructure evolution of AM materials under ion irradiation which can be extrapolated to the studies of neutron irradiation, since ion-irradiation takes less time and do not cause the irradiation hazard. The working hypothesis is that PAL technology, that have excellent sensitivity to low-defect concentration would help to identify ion-induced material damage on the atomic and nano-scale level, which then could be extrapolated to understand the neutron damage better.

accelerated irradiation testing↗

DOE OSTI2025

Synthesis and Characterization of Metastable Cobalt Honeycomb KCoAsO 4

The Kitaev model has served as a long-sought-after target in the realization of a quantum spin liquid that could host Majorana Fermions. Such non-Abelian anyons could revolutionize quantum computing if properly implemented to overcome decoherence. A 3d 7 electronic configuration, like Co 2+ , has been explored by theory and experimental work to design Kitaev materials. Here, in this study, we report the synthesis of a new cobaltate honeycomb material KCoAsO 4 . The compound is synthesized through a low-temperature solution route and crystallized in space group R¯3 with lattice parameters a = 5.0394(1) and c = 28.6790(1) as determined by neutron powder diffraction. The crystal structure follows motifs similar to those of the honeycomb compound BaCo2(AsO 4 ) 2 but presents differing magnetic behavior. Magnetization/heat capacity measurements on the powder show antiferromagnetic transition T N = 14 K. Two lower-temperature transitions are present in susceptibility at low field that resemble spin reorientations. Magnetization data as a function of field have curvature indicative of metamagnetic behavior below the magnetic ordering temperature, with the magnetic ordering suppressed upon application of a higher magnetic field. Computational studies suggest the presence of a weak nearest-neighbor Kitaev term, K 1 , consistent with related honeycomb cobaltates. Together, the data suggest that this material should present a new platform for developing Kitaev quantum spin liquids.

cobaltate↗

DOE OSTI2024

The precision measurement of the muon $g-2$ at Fermilab

The Muon $g-2$ Experiment at Fermilab aims to measure the magnetic anomaly of the muon with the unprecedented precision of 140 parts per billion. In April 2021, the collaboration published the first measurement based on the first year of data collection, which was found to be consistent with the previous experiment at Brookhaven. The new global average of the experimental measurements strengthens the long-standing tension with the data-driven Standard Model prediction to a combined discrepancy of 4.2$\sigma$. On the theory side, however, recent improvements in the theoretical calculation of the hadronic contribution based on Lattice-QCD techniques are introducing new tensions on the value predicted by the theory. The Muon $g-2$ Experiment at Fermilab has now concluded its sixth and final year of data taking and a new result based on the Run-2 and Run-3 data was published in August 2023. This paper briefly describes the precision measurement conducted by the Muon $g-2$ Experiment at Fermilab and its current status.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Joint lattice QCD–dispersion theory analysis confirms the quark-mixing top-row unitarity deficit

Recently, the first ever lattice computation of the $γ\textit{W}$-box radiative correction to the rate of the semileptonic pion decay allowed for a reduction of the theory uncertainty of that rate by a factor of ~3. A recent dispersion evaluation of the $γ\textit{W}$-box correction on the neutron also led to a significant reduction of the theory uncertainty, but shifted the value of $V_{ud}$ extracted from the neutron and superallowed nuclear β decay, resulting in a deficit of the Cabibbo-Kobayashi-Maskawa (CKM) unitarity in the top row. A direct lattice computation of the $γ\textit{W}$-box correction for the neutron decay would provide an independent cross-check for this result but is very challenging. Before those challenges are overcome, we propose a hybrid analysis, converting the lattice calculation on the pion to that on the neutron by a combination of dispersion theory and phenomenological input. The new prediction for the universal radiative correction to free and bound neutron β-decay reads $Δ^V_R$ = 0.02477(24), in excellent agreement with the dispersion theory result $Δ^V_R$ = 0.02467(22). Combining with other relevant information, the top-row CKM unitarity deficit persists.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Ferroelectricity in boron-substituted aluminum nitride thin films

This manuscript demonstrates ferroelectricity in B-substituted AlN thin films and a complementary set of first-principles calculations to understand their structure-property relationships. Al 1–x B x N films are grown by dual-cathode reactive magnetron sputtering on (110)W/(001)Al 2 O 3 substrates at 300°C at compositions spanning x = 0 to x = 0.20. X-ray diffraction studies indicate a decrease in both the c and a lattice parameters with increasing B concentration, resulting in a decrease in unit cell volume and a constant c/a axial ratio of 1.60 over this composition range. Films with 0.02 ≤ x ≤ 0.15 display ferroelectric switching with remanent polarizations exceeding 125 μCcm –2 while maintaining band gap energies of > 5.2eV. The large band gap allows low frequency hysteresis measurement (200 Hz) with modest leakage contributions. At B concentrations of x > 0.15, c-axis orientation deteriorates and ferroelectric behavior is degraded. Furthermore, density-functional theory calculations corroborate the structural observations and provide predictions for the wurtzite u parameter, polarization reversal magnitudes, and composition-dependent coercive fields.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Field theories with a vector global symmetry

Motivated by recent discussions of fractons, we explore nonrelativistic field theories with a continuous global symmetry, whose charge is a spatial vector. We present several such symmetries and demonstrate them in concrete examples. They differ by the equations their Noether currents satisfy. Simple cases, other than the translation symmetry, are an ordinary (relativistic) one-form global symmetry and its nonrelativistic generalization. In the latter case the conserved charge is associated with a codimension-one spatial manifold, but it is not topological. More general examples involve charges that are integrated over the entire space. We also discuss the coupling of these systems to gauge fields for these symmetries. We relate our examples to known continuum and lattice constructions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1982

Dipole-field sums and Lorentz factors for orthorhombic lattices, and implications for polarizable molecules

A method for computing the Lorentz tensor components in single crystals via rapidly convergent sums of Bessels functions is developed using the relationship between dipole-field sums and the tensor components. The Lorentz factors for simple, body-centered, and base-centered orthorhombic lattices are computed using this method, and the derivative Lorentz factors for simple orthorhombic lattices are also determined. Both the Lorentz factors and their derivatives are shown to be very sensitive to a lattice structure. The equivalent of the Clausius-Mossotti relation for general orthorhombic lattices is derived using the Lorentz-factor formalism, and the permanent molecular dipole moment is related to crystal polarization for the case of a ferroelectric of polarizable point dipoles. It is concluded that the polarization enhancement due to self-polarization familiar from classical theory may actually be a reduction in consequences of negative Lorentz factors in one or two lattice directions for noncubic crystals.

Purvis, C. K.↗