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Chiral symmetry breaking in monolayer graphene by strong coupling expansion of compact and non-compact U(1) lattice gauge theories

Research Highlights: > Monolayer graphene is treated by strong coupling expansion of lattice gauge theory. > Spontaneous gap generation is shown in the strong coupling regime. > Results from compact and non-compact gauge formulations are compared. > Dispersion relation of the collective excitations are derived. - Abstract: Due to effective enhancement of the Coulomb coupling strength in the vacuum-suspended graphene, the system may turn from a semimetal into an insulator by the formation of a gap in the fermionic spectrum. This phenomenon is analogous to the spontaneous breaking of chiral symmetry in the strong-coupling relativistic field theories. We study this 'chiral symmetry breaking' and associated collective excitations on graphene in the strong coupling regime by taking U(1) lattice gauge theory as an effective model for graphene. Both compact and non-compact formulations of the U(1) gauge action show chiral symmetry breaking with equal magnitude of the chiral condensate (exciton condensate) in the strong coupling limit, while they start to deviate from the next-to-leading order in the strong coupling expansion. Phase and amplitude fluctuations of the order parameter are also investigated: in particular, a mass formula for the pseudo-Nambu-Goldstone mode ({pi}-exciton), which is analogous to Gell-Mann-Oakes-Renner relation for the pion in quantum chromodynamics (QCD), is derived from the axial Ward-Takahashi identity. To check the applicability of the effective field theory description, typical energy scales of fermionic and bosonic excitations are estimated by identifying the lattice spacing of the U(1) gauge theory with that of the original honeycomb lattice of graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Circuit electromechanics with single photon strong coupling

In circuit electromechanics, the coupling strength is usually very small. Here, replacing the capacitor in circuit electromechanics by a superconducting flux qubit, we show that the coupling among the qubit and the two resonators can induce effective electromechanical coupling which can attain the strong coupling regime at the single photon level with feasible experimental parameters. We use dispersive couplings among two resonators and the qubit while the qubit is also driven by an external classical field. These couplings form a three-wave mixing configuration among the three elements where the qubit degree of freedom can be adiabatically eliminated, and thus results in the enhanced coupling between the two resonators. Therefore, our work constitutes the first step towards studying quantum nonlinear effect in circuit electromechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Injection locking and coupling dynamics in superconducting nanowire-based cryogenic oscillators

Oscillators designed to function at cryogenic temperatures play a critical role in superconducting electronics and quantum computing by providing stable, low-noise signals with minimal energy loss. Here, in this work, we present a comprehensive numerical study of injection locking and mutual coupling dynamics in superconducting nanowire (ScNW)-based cryogenic oscillators. Using the design space of a standalone ScNW-based oscillator, we investigate two critical mechanisms that govern frequency synchronization and signal coordination in cryogenic computing architectures: (1) injection locking induced by an external AC signal with a frequency near the oscillator's natural frequency, and (2) the mutual coupling dynamics between two ScNW oscillators under varying coupling strengths. We identify key design parameters—such as shunt resistance, nanowire inductance, and coupling strength—that govern the locking range. Additionally, we examine how the amplitude of the injected signal affects the amplitude of the locked oscillation, offering valuable insights for power-aware oscillator synchronization. Furthermore, we analyze mutual synchronization between coupled ScNW oscillators using capacitive and resistive coupling elements. Our results reveal that the phase difference between oscillators can be controlled by tuning the coupling strength, enabling programmable phase-encoded information processing. These findings could enable building ScNW-based oscillatory neural networks, synchronized cryogenic logic blocks, and on-chip cryogenic resonator arrays.

Artificial neural networks↗

A Versatile Coupled Test Reactor Concept

A Versatile Coupled Test Reactor (VCTR) is a highly reconfigurable, sodium-cooled, coupled fast and thermal spectrum test reactor, which provides (1) a fast flux irradiation environment prototypical of potential fast reactor designs, (2) thermal and epithermal flux irradiation environments complementary to those of ATR and HFIR, and (3) other possibilities, including beam tubes for scientific experiments, irradiation vehicles for isotope production, etc. The ongoing design of a new versatile coupled thermal-fast test reactor at INL that can accommodate both fast and thermal irradiation, technology and safety features tests is described in this paper. A coupled reactor is defined as a reactor with two distinct spectral zones (Fast and Thermal), which are neutronically coupled to each other: some neutrons born in zone F cause fission in zone T and vice-versa. Only fast neutrons are allowed to go from one zone to the other, which is assured by a thermal neutron filter. A distinction of coupling can be made depending on the main purpose of using fuel assemblies with some level of neutron moderation (thermal zone) together with fuel assemblies with as little moderation as possible (fast zone). It can be used mainly to minimize the core power and fissile inventory, or it can be used mainly to provide additional control of the irradiation conditions in the thermal zone. The steady-state neutronics calculations were performed using the three-dimensional continuous-energy Monte Carlo reactor physics burnup calculation code Serpent2. Although, a few changes were necessary to support the Serpent code in calculating the coupling coefficients. Steady state and transient thermal analyses were performed with RELAP5-3D. RELAP5-3D is the latest in the RELAP5 code series developed at INL. One of the core configurations using only low enriched uranium fuel could provide both a high fast neutron flux and a high thermal neutron flux—respectively 3.5E15 n/s.cm2 and 1E15 n/s.cm2—in large volumes while maintaining core power below 300 MW. The use of plutonium in the fast zone provides more flexibility in fuel assembly design than when low enriched uranium is used, the designer has more degrees of freedom to work with; in particular it could provide additional control of the irradiation conditions in the thermal zone. The results showed that the current design fulfills most R&D needs requirements providing high thermal and fast fluxes and wide possibilities for diversified future reactor features test in appropriate loops, both in steady state and during transients.

coupled spectrum↗

Using ARM Observations to Evaluate Climate Model Simulations of Land-Atmosphere Coupling on the U.S. Southern Great Plains

Several independent measurements of warm-season soil moisture and surface atmospheric variables recorded at the ARM Southern Great Plains (SGP) research facility are used to estimate the terrestrial component of land-atmosphere coupling (LAC) strength and its regional uncertainty. The observations reveal substantial variation in coupling strength, as estimated from three soil moisture measurements at a single site, as well as across six other sites having varied soil and land cover types. The observational estimates then serve as references for evaluating SGP terrestrial coupling strength in the Community Atmospheric Model coupled to the Community Land Model. These coupled model components are operated in both a free-running mode and in a controlled configuration, where the atmospheric and land states are reinitialized daily, so that they do not drift very far from observations. Although the controlled simulation deviates less from the observed surface climate than its free-running counterpart, the terrestrial LAC in both configurations is much stronger and displays less spatial variability than the SGP observational estimates. Preliminary investigation of vegetation leaf area index (LAI) substituted for soil moisture suggests that the overly strong coupling between model soil moisture and surface atmospheric variables is associated with too much evaporation from bare ground and too little from the vegetation cover. Lastly, these results imply that model surface characteristics such as LAI, as well as the physical parameterizations involved in the coupling of the land and atmospheric components, are likely to be important sources of the problematical LAC behaviors.

54 ENVIRONMENTAL SCIENCES↗

Stability Analysis of Interface Conditions for Ocean-Atmosphere Coupling

In this paper, we analyze the stability of different coupling strategies for multidomain PDEs that arise in general circulation models used in climate simulations. We focus on fully coupled ocean–atmosphere models that are needed to represent and understand the complicated interactions of these two systems, becoming increasingly important in climate change assessment in recent years. Numerical stability issues typically arise because of different time-stepping strategies applied to the coupled PDE system. In particular, the contributing factors include using large time steps, lack of accurate interface flux, and single-iteration coupling. We investigate the stability of the coupled ocean–atmosphere models for various interface conditions such as the Dirichlet–Neumann condition and the bulk interface condition, which is unique to climate modeling. By analyzing a simplified model, we demonstrate here how the parameterization of the bulk condition and other numerical and physical parameters affect the coupling stability and establish stability conditions for different coupling strategies.

97 MATHEMATICS AND COMPUTING↗

An approach for coupled-code multiphysics core simulations from a common input

This study describes an approach for coupled-code multiphysics reactor core simulations that is being developed by the Virtual Environment for Reactor Applications (VERA) project in the Consortium for Advanced Simulation of Light-Water Reactors (CASL). In this approach a user creates a single problem description, called the “VERAIn” common input file, to define and setup the desired coupled-code reactor core simulation. A preprocessing step accepts the VERAIn file and generates a set of fully consistent input files for the different physics codes being coupled. The problem is then solved using a single-executable coupled-code simulation tool applicable to the problem, which is built using VERA infrastructure software tools and the set of physics codes required for the problem of interest. The approach is demonstrated by performing an eigenvalue and power distribution calculation of a typical three-dimensional 17 × 17 assembly with thermal–hydraulic and fuel temperature feedback. All neutronics aspects of the problem (cross-section calculation, neutron transport, power release) are solved using the Insilico code suite and are fully coupled to a thermal–hydraulic analysis calculated by the Cobra-TF (CTF) code. The single-executable coupled-code (Insilico-CTF) simulation tool is created using several VERA tools, including LIME (Lightweight Integrating Multiphysics Environment for coupling codes), DTK (Data Transfer Kit), Trilinos, and TriBITS. Parallel calculations are performed on the Titan supercomputer at Oak Ridge National Laboratory using 1156 cores, and a synopsis of the solution results and code performance is presented. Finally, ongoing development of this approach is also briefly described.

97 MATHEMATICS AND COMPUTING↗

A Hybrid Domain Overlapping Method for Coupling System Thermal Hydraulics and CFD Codes

A hybrid multiscale coupling methodology based on a domain overlapping approach has been developed for coupling System Thermal Hydraulics (STH) and Computational Fluid Dynamics (CFD) codes. The method has been implemented between the modern STH code SAM and the CFD code NekRS, using the coupling tool Cardinal. The coupling aims to extend the STH code's applicability to scenarios where local momentum and energy transfers are important yet difficult for STH codes to capture, such as three-dimensional mixing. Two coupling strategies are implemented and compared: a hybrid domain overlapping method and the conventional domain decomposition method. Here, the strategies are applied to two closed-loop applications, and the present method shows superior stability behavior when compared to the domain decomposition method. Then, the present coupling method is validated against experimental data from a double T-junction experiment. The present STH/CFD coupling shows improved agreement with experimental data when compared to STH standalone simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Universally coupled massive gravity, III: dRGT–Maheshwari pure spin-2, Ogievetsky–Polubarinov and arbitrary mass terms

Einstein’s equations were derived for a free massless spin-2 field using universal coupling in the 1950–1970s by various authors; total stress–energy including gravity’s served as a source for linear free field equations. A massive variant was likewise derived in the late 1960s by Freund, Maheshwari and Schonberg, and thought to be unique. How broad is universal coupling? In the last decade four 1-parameter families of massive spin-2 theories (contravariant, covariant, tetrad, and cotetrad of almost any density weights) have been derived using universal coupling. The (co)tetrad derivations included 2 of the 3 pure spin-2 theories due to de Rham, Gabadadze, and Tolley; those two theories first appeared in the 2-parameter Ogievetsky–Polubarinov family (1965), which developed the symmetric square root of the metric as a nonlinear group realization. One of the two theories was identified as pure spin-2 by Maheshwari in 1971–1972, thus evading the Boulware–Deser–Tyutin–Fradkin ghost by the time it was announced. Unlike the previous 4 families, this paper permits nonlinear field redefinitions to build the effective metric. By not insisting in advance on knowing the observable significance of the graviton potential to all orders, one finds that an arbitrary graviton mass term can be derived using universal coupling. The arbitrariness of a universally coupled mass/self-interaction term contrasts sharply with the uniqueness of the Einstein kinetic term. One might have hoped to use universal coupling as a tie-breaking criterion for choosing among theories that are equally satisfactory on more crucial grounds (such as lacking ghosts and having a smooth massless limit). But the ubiquity of universal coupling implies that the criterion does not favor any particular theories among those with the Einstein kinetic term.

79 ASTRONOMY AND ASTROPHYSICS↗

Mass-conserving implicit–explicit methods for coupled compressible Navier–Stokes equations

Earth system models are composed of coupled components that separately model systems such as the global atmosphere, ocean, and land surface. While these components are well developed, coupling them in a single system can be a significant challenge. Computational efficiency, accuracy, and stability are principal concerns. In this study we focus on these issues. In particular, implicit–explicit (IMEX) tight and loose coupling strategies are explored for handling different time scales. For a simplified model for the air–sea interaction problem, we consider coupled compressible Navier–Stokes equations with an interface condition. Under the rigid-lid assumption, horizontal momentum and heat flux are exchanged through the interface. Several numerical experiments are presented to demonstrate the stability of the coupling schemes. Here, we show both numerically and theoretically that our IMEX coupling methods are mass conservative for a coupled compressible Navier–Stokes system with the rigid-lid condition

42 ENGINEERING↗

Evaluation of accuracy and convergence of numerical coupling approaches for poroelasticity benchmark problems

Accurate modeling of subsurface flow and transport processes is vital as the prevalence of subsurface activities such as carbon sequestration, geothermal recovery, and nuclear waste disposal increases. Computational modeling of these problems leverages poroelasticity theory, which describes coupled fluid flow and mechanical deformation. Although fully coupled monolithic schemes are accurate for coupled problems, they can demand significant computational resources for large problems. In this work, a fixed stress scheme is implemented into the Sandia Sierra Multiphysics toolkit. Two implementation methods, along with the fully coupled method, are verified with one-dimensional (1D) Terzaghi, 2D Mandel, and 3D Cryer sphere benchmark problems. The impact of a range of material parameters and convergence tolerances on numerical accuracy and efficiency was evaluated. Overall the fixed stress schemes achieved acceptable numerical accuracy and efficiency compared to the fully coupled scheme. However, the accuracy of the fixed stress scheme tends to decrease with low permeable cases, requiring the finer tolerance to achieve a desired numerical accuracy. For the fully coupled scheme, high numerical accuracy was observed in most of cases except a low permeability case where an order of magnitude finer tolerance was required for accurate results. Finally, a two-layer Terzaghi problem and an injection–production well system were used to demonstrate the applicability of findings from the benchmark problems for more realistic conditions over a range of permeability. Simulation results suggest that the fixed stress scheme provides accurate solutions for all cases considered with the proper adjustment of the tolerance. Furthermore, this work clearly demonstrates the robustness of the fixed stress scheme for coupled poroelastic problems, while a cautious selection of numerical tolerance may be required under certain conditions with low permeable materials.

58 GEOSCIENCES↗

FEM-BEM coupling methods for Tokamak plasma axisymmetric free-boundary equilibrium computations in unbounded domains

Incorporating boundary conditions at infinity into simulations on bounded computational domains is a repeatedly occurring problem in scientific computing. The combination of finite element methods (FEM) and boundary element methods (BEM) is the obvious instrument, and we adapt here for the first time the two standard FEM-BEM coupling approaches to the free-boundary equilibrium problem: the Johnson–Nédélec coupling and the Bielak–MacCamy coupling. We recall also the classical approach for fusion applications, dubbed according to its first appearance von-Hagenow–Lackner coupling and present the less used alternative introduced by Albanese, Blum and de Barbieri in . We show that the von-Hagenow–Lackner coupling suffers from undesirable non-optimal convergence properties, that suggest that other coupling schemes, in particular Johnson–Nédélec or Albanese–Blum–de Barbieri are more appropriate for non-linear equilibrium problems. Moreover, we show that any of such coupling methods requires Newton-like iteration schemes for solving the corresponding non-linear discrete algebraic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Simultaneous Activation of CH4 and CO2 for Concerted C-C Coupling at the Oxide-Oxide Interfaces

Catalytic conversion of CO2 and CH4 to value-added platform chemicals via the direct C-C coupling provides one of the most effective routes that not only address global climate change but also alleviate the dependency on traditional fossil fuels. Herein, three oxide-on-oxide catalysts that can realize direct C-C coupling on the basis of simultaneous activation of CH4 and CO2 were investigated using density functional theory (DFT) calculations. With the formation of oxide-on-oxide interfacial sites between the substrate (In2O3) and dispersed oxides ((ZnO)3, (ZrO2)3, or Ga2O3), it is found that CO2 can be activated at the defective site of In2O3 while the C-H bond of CH4 can be simultaneously activated at the M-O pair of the supported metal oxide. In contrast to the Eley-Rideal mechanism that C-C coupling of CO2 and CH3 stabilized on Zn-doped ceria follows, the formation of a Zn-C-C-O transition state at the active centers originates from a Langmuir-Hinshelwood mechanism where the activated CO2 also enhances the dissociative adsorption of CH4. There is a linear relationship between the C-C coupling reaction energy/activation barrier and CH4 dissociation energy. The results indicate that dissociative adsorption of CH4 plays a dominant role in the direct C-C coupling, whereas the adsorption/activation of CO2 is less significant. DFT calculation results of CH4 and CO2 to acetic acid on the (ZnO)3/In2O3 catalyst surface indicates that the C-C coupling step is the kinetically most relevant step. Compared with Ga2O3/In2O3 and (ZrO2)3/In2O3 catalyst surfaces, (ZnO)3/In2O3(110) is more active for the acetic acid formation. The present work provides new mechanistic insights into the direct C-C coupling of CH4 and CO2, which would be useful to design more efficient catalyst.

CH4 activation, C-C coupling, supported oxides, In↗

Climatology of Cloud‐Land‐Surface Coupling Across Different ARM Sites

Land-atmosphere interactions play a critical role in the evolution and formation of low-level clouds. The different states of coupling between low-level clouds and the surface are uncertain, primarily over continental regions, where complex thermodynamics complicates their investigation. This study uses observations from the Atmospheric Radiation Measurement User Facility to explore cloud-surface coupling and perform a climatological analysis of this interaction in five countries across three continents. The results reveal consistent coupling thresholds and average percentages across the five sites, with coupled clouds accounting for 66% of the cases and decoupled clouds for 34%. Thermodynamic and dynamic evaluations show distinct differences between coupled and decoupled clouds. Coupled clouds are characterized by humid environments, in which vertical motions connect the surface and lower atmosphere to the cloud base, conditions that favor the formation of boundary layer clouds. Decoupled clouds prefer to occur in a drier and colder environment with vertical motions inside the boundary layer being detached from the cloud base, under which boundary layer clouds are hard to form. Coupled clouds peak during warmer hours and seasons, and vice versa for decoupled clouds. This study underscores the complexity of cloud-land-surface interactions and paves the way for further investigations into cloud formation and evolution under different atmospheric environments.

54 ENVIRONMENTAL SCIENCES↗

On the nature of long range electronic coupling in a medium: Distance and orientational dependence for chromophores in molecular aggregates

The electronic coupling that mediates energy transfer in molecular aggregates is theoretically investigated using the principles of quantum electrodynamics (QED). In this context, both the electromagnetic tensor and rate equation relating to these couplings are re-examined with a focus on the role of the relative distance and orientation of transition dipole moment pairs, considering near-, intermediate-, and far-zone contributions to the coupling. The QED based coupling terms are investigated both analytically and numerically, and they are physically interpreted in terms of the character of the mediating (virtual) photons. The spatial dependence of the couplings for a two-dimensional molecular aggregate of ordered and isotropic transition dipole moments is numerically calculated. Further, Pauli Master Equations are employed for a one-dimensional chain of molecules and donor-acceptor pairs, to investigate the importance of intermediate- and far-zone contributions to the electronic coupling on electronic energy transfer dynamics. The results indicate that although Förster theory is often qualitatively and quantitatively correct for describing electronic energy transfer (EET) processes, intermediate- and far-zone coupling terms could sometimes be non-negligible for correctly describing EET in natural and artificial, mesoscopic, solar energy harvesting systems. In particular, the results indicate that these terms are non-negligible when using Förster resonance energy transfer spectroscopic ruler techniques for distances >10 nm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study

Exciton delocalization and singlet excitation energy transfer have been systematically studied for the complete set of 16 DNA nucleobase dimers in their ideal, single-strand stacked B-DNA conformation, at the MS-CASPT2 level of theory. The extent of exciton delocalization in the two lowest (π,π{sup *}) states of the dimers is determined using the symmetrized one-electron transition density matrices between the ground and excited states, and the electronic coupling is calculated using the delocalization measure and the energy splitting between the states [see F. Plasser, A. J. A. Aquino, W. L. Hase, and H. Lischka, J. Phys. Chem. A 116, 11151–11160 (2012)]. The calculated couplings lie between 0.05 eV and 0.14 eV. In the B-DNA conformation, where the interchromophoric distance is 3.38 Å, our couplings deviate significantly from those calculated with the transition charges, showing the importance of orbital overlap components for the couplings in this conformation. The calculation of the couplings is based on a two-state model for exciton delocalization. However, in three stacks with a purine in the 5{sup ′} position and a pyrimidine in the 3{sup ′} one (AT, GC, and GT), there is an energetically favored charge transfer state that mixes with the two lowest excited states. In these dimers we have applied a three-state model that considers the two locally excited diabatic states and the charge transfer state. Using the delocalization and charge transfer descriptors, we obtain all couplings between these three states. Our results are important in the context of DNA photophysics, since the calculated couplings can be used to parametrize effective Hamiltonians to model extended DNA stacks. Our calculations also suggest that the 5{sup ′}-purine-pyrimidine-3{sup ′} sequence favors the formation of charge transfer excited states.

74 ATOMIC AND MOLECULAR PHYSICS↗

Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting

A transition charge, dipole, and quadrupole from electrostatic potential (TrESP-CDQ) method for electronic coupling calculations is proposed. The TrESP method is based on the classical description of electronic Coulomb interaction between transition densities for individual molecules. In the original TrESP method, only the transition charge interactions were considered as the electronic coupling. In the present study, the TrESP method is extended to include the contributions from the transition dipoles and quadrupoles as well as the transition charges. Hence, the self-consistent transition density is employed in the ESP fitting procedure. To check the accuracy of the present approach, several test calculations are performed to a helium dimer, a methane dimer, and an ethylene dimer. As a result, the TrESP-CDQ method gives a much improved description of the electronic coupling, compared with the original TrESP method. The calculated results also show that the self-consistent treatment to the transition densities contributes significantly to the accuracy of the electronic coupling calculations. Based on the successful description of the electronic coupling, the contributions to the electronic coupling are also analyzed. This analysis clearly shows a negligible contribution of the transition charge interaction to the electronic coupling. Hence, the distribution of the transition density is found to strongly influence the magnitudes of the transition charges, dipoles, and quadrupoles. The present approach is useful for analyzing and understanding the mechanism of excitation-energy transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The role of weak interlayer coupling in the spin-reorientation of perpendicular ultrathin Co-Fe-B/MgO-based heterostructures

Ultrathin magnetic tunneling structures implicate fundamental interlayer exchange coupling between magnetic layers. Here, we describe its important role in the spin-reorientation transition of weakly coupled perpendicular ultrathin Ta/Co-Fe-B/MgO/Co-Fe-B/Ta heterostructures. Near the spin-reorientation, the domain structure is quite sensitive to weak interlayer exchange coupling. Antiferromagnetic coupling stabilizes homogeneous perpendicular magnetization at the remanence, whereas ferromagnetic coupling favors in-/out-of-plane stripe domains. Close to the spin-reorientation transition, even the subtle changes of interlayer exchange coupling can lead to reversible switching between stable in- and out-of-plane states. Our results suggest that this multi-stability caused by the interplay of perpendicular anisotropy and weak interlayer coupling can be utilized in perpendicular spin torque devices operating under reduced spin currents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗