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DOE OSTI2026

Renormalon subtracted nonrelativistic QCD for heavy hadron systems

We present a renormalon-subtracted formulation of potential nonrelativistic QCD (pNRQCD) for precision spectroscopy of heavy hadron systems, combining variational and Green's function Monte Carlo (VMC/GFMC) methods with NNLO static two- and three-body potentials. Minimal renormalon subtraction (MRS) systematically sums leading factorially growing terms, thereby stabilizing perturbative convergence and reducing renormalization-scale dependence. We tune charm and bottom quark masses to spin-averaged $1S$ quarkonium states and predict $Ω_{ccc}$, $Ω_{ccb}$, $Ω_{cbb}$, and $Ω_{bbb}$ baryon masses, as well as QCD-stable baryons containing top quarks. NNLO MRS results undershoot lattice QCD by 125--175~MeV, with fractional differences decreasing as $\sim 1/m_Q$, consistent with neglected $\mathcal{O}(1/m_Q)$ corrections. Applying these methods to unequal-mass fully-heavy tetraquarks, we determine the critical heavy-to-light mass ratio for binding and compute binding energies across the mass-ratio landscape.

Assi, Benoît [Cincinnati U.; Fermilab]↗

DOE OSTI2020

Insights into negative differential resistance in MoS 2 Esaki diodes: A first-principles perspective

MoS 2 is a two-dimensional material with a band gap depending on the number of layers and tunable by an external electric field. The experimentally observed intralayer band-to-band tunneling and interlayer band-to-band tunneling in this material present an opportunity for new electronic applications in tunnel field-effect transistors. However, such a widely accepted concept has yet to be been supported by theoretical investigations based on first principles. In this paper, using density functional theory, in conjunction with nonequilibrium Green's function techniques and our electric field gating method, enabled by a large-scale computational approach, we study the relation between band alignment and transmission in planar and side-stack MoS 2 p–i–n junction configurations. Here, we demonstrate the presence of negative differential resistance for both in-plane and interlayer current, a staple characteristic of tunnel diode junctions, and analyze the physical origin of such an effect. Electrostatic potentials, the van der Waals barrier, and a complex band analysis are also examined for a thorough understanding of Esaki diodes.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

A cumulant-based GW approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. We explore qualitative aspects of this method within a simple one-electron independent phonon model, where it is seen that the method preserves the energy moment of the spectral weight while also reproducing the exact Green's function in the weak-coupling limit. For the three-dimensional electron gas, this method predicts multiple satellites at the bottom of the band, albeit with inaccurate peak spacing. But, its quasiparticle properties and correlation energies are more accurate than both previous cumulant methods and standard G0W0. These results point to features that may be exploited within the framework of cumulant-based methods and suggest promising directions for future exploration and improvements of cumulant-based GW approaches.

36 MATERIALS SCIENCE↗

NASA NTRS2014

Modeling and Prediction of the Noise from Non-Axisymmetric Jets

The new source model was combined with the original sound propagation model developed for rectangular jets to produce a new version of the rectangular jet noise prediction code. This code was validated using a set of rectangular nozzles whose geometries were specified by NASA. Nozzles of aspect ratios two, four and eight were studied at jet exit Mach numbers of 0.5, 0.7 and 0.9, for a total of nine cases. Reynolds-averaged Navier-Stokes solutions for these jets were provided to the contactor for use as input to the code. Quantitative comparisons of the predicted azimuthal and polar directivity of the acoustic spectrum were made with experimental data provided by NASA. The results of these comparisons, along with a documentation of the propagation and source models, were reported in a journal article publication (Ref. 4). The complete set of computer codes and computational modules that make up the prediction scheme, along with a user's guide describing their use and example test cases, was provided to NASA as a deliverable of this task. The use of conformal mapping, along with simplified modeling of the mean flow field, for noise propagation modeling was explored for other nozzle geometries, to support the task milestone of developing methods which are applicable to other geometries and flow conditions of interest to NASA. A model to represent twin round jets using this approach was formulated and implemented. A general approach to solving the equations governing sound propagation in a locally parallel nonaxisymmetric jet was developed and implemented, in aid of the tasks and milestones charged with selecting more exact numerical methods for modeling sound propagation, and developing methods that have application to other nozzle geometries. The method is based on expansion of both the mean-flowdependent coefficients in the governing equation and the Green's function in series of orthogonal functions. The method was coded and tested on two analytically prescribed mean flows which were meant to represent noise reduction concepts being considered by NASA. Testing (Ref. 5) showed that the method was feasible for the types of mean flows of interest in jet noise applications. Subsequently, this method was further developed to allow use of mean flow profiles obtained from a Reynolds-averaged Navier-Stokes (RANS) solution of the flow. Preliminary testing of the generalized code was among the last tasks completed under this contract. The stringent noise-reduction goals of NASA's Fundamental Aeronautics Program suggest that, in addition to potentially complex exhaust nozzle geometries, next generation aircraft will also involve tighter integration of the engine with the airframe. Therefore, noise generated and propagated by jet flows in the vicinity of solid surfaces is expected to be quite significant, and reduced-order noise prediction tools will be needed that can deal with such geometries. One important source of noise is that generated by the interaction of a turbulent jet with the edge of a solid surface (edge noise). Such noise is generated, for example, by the passing of the engine exhaust over a shielding surface, such as a wing. Work under this task supported an effort to develop a RANS-based prediction code for edge noise based on an extension of the classical Rapid Distortion Theory (RDT) to transversely sheared base flows (Refs. 6 and 7). The RDT-based theoretical analysis was applied to the generic problem of a turbulent jet interacting with the trailing edge of a flat plate. A code was written to evaluate the formula derived for the spectrum of the noise produced by this interaction and results were compared with data taken at NASA Glenn for a variety of jet/plate configurations and flow conditions (Ref. 8). A longer-term goal of this task was to work toward the development of a high-fidelity model of sound propagation in spatially developing non-axisymmetric jets using direct numerical methods for solving the relevant equations. Working with NASA Glenn Acoustics Branch personnel, numerical methods and boundary conditions appropriate for use in a high-resolution calculation of the full equations governing sound propagation in a steady base flow were identified. Computer codes were then written (by NASA) and tested (by OAI) for an increasingly complex set of flow conditions to validate the methods. The NASA-supplied codes were ported to the High-End Computing resources of the NASA Advanced Supercomputing facility for testing and validation against analytical (where possible) and independent numerical solutions. The cases which were completed during the course of this contract were solutions of the two-dimensional linearized Euler equations with no mean flow, a uniform mean flow and a nonuniform mean flow representative of a parallel flow jet.

Leib, Stewart J.↗

NASA NTRS1994

Analysis of cylindrical wrap-around and doubly conformal patch antennas by way of the finite element-artificial absorber method

The goal of this project was to develop analysis codes for computing the scattering and radiation of antennas on cylindrically and doubly conformal platforms. The finite element-boundary integral (FE-BI) method has been shown to accurately model the scattering and radiation of cavity-backed patch antennas. Unfortunately extension of this rigorous technique to coated or doubly curved platforms is cumbersome and inefficient. An alternative approximate approach is to employ an absorbing boundary condition (ABC) for terminating the finite element mesh thus avoiding use of a Green's function. A FE-ABC method is used to calculate the radar cross section (RCS) and radiation pattern of a cavity-backed patch antenna which is recessed within a metallic surface. It is shown that this approach is accurate for RCS and antenna pattern calculations with an ABC surface displaced as little as 0.3 lambda from the cavity aperture. These patch antennas may have a dielectric overlay which may also be modeled with this technique.

Volakis, J. L.↗

DOE OSTI2014

SU-E-J-161: Inverse Problems for Optical Parameters in Laser Induced Thermal Therapy

Purpose: Magnetic resonance-guided laser-induced thermal therapy (MRgLITT) is investigated as a neurosurgical intervention for oncological applications throughout the body by active post market studies. Real-time MR temperature imaging is used to monitor ablative thermal delivery in the clinic. Additionally, brain MRgLITT could improve through effective planning for laser fiber's placement. Mathematical bioheat models have been extensively investigated but require reliable patient specific physical parameter data, e.g. optical parameters. This abstract applies an inverse problem algorithm to characterize optical parameter data obtained from previous MRgLITT interventions. Methods: The implemented inverse problem has three primary components: a parameter-space search algorithm, a physics model, and training data. First, the parameter-space search algorithm uses a gradient-based quasi-Newton method to optimize the effective optical attenuation coefficient, μ-eff. A parameter reduction reduces the amount of optical parameter-space the algorithm must search. Second, the physics model is a simplified bioheat model for homogeneous tissue where closed-form Green's functions represent the exact solution. Third, the training data was temperature imaging data from 23 MRgLITT oncological brain ablations (980 nm wavelength) from seven different patients. Results: To three significant figures, the descriptive statistics for μ-eff were 1470 m{sup −1} mean, 1360 m{sup −1} median, 369 m{sup −1} standard deviation, 933 m{sup −1} minimum and 2260 m{sup −1} maximum. The standard deviation normalized by the mean was 25.0%. The inverse problem took <30 minutes to optimize all 23 datasets. Conclusion: As expected, the inferred average is biased by underlying physics model. However, the standard deviation normalized by the mean is smaller than literature values and indicates an increased precision in the characterization of the optical parameters needed to plan MRgLITT procedures. This investigation demonstrates the potential for the optimization and validation of more sophisticated bioheat models that incorporate the uncertainty of the data into the predictions, e.g. stochastic finite element methods.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media

This paper will investigate the numerical accuracy and efficiency in computing the electrostatic potential for a finite-height cylinder, used in an explicit/implicit hybrid solvation model for ion channel and embedded in a layered dielectric/electrolyte medium representing a biological membrane and ionic solvents. A charge locating inside the cylinder cavity, where ion channel proteins and ions are given explicit atomistic representations, will be influenced by the polarization field of the surrounding implicit dielectric/electrolyte medium. Two numerical techniques, a specially designed boundary integral equation method and an image charge method, will be investigated and compared in terms of accuracy and efficiency for computing the electrostatic potential. The boundary integral equation method based on the three-dimensional layered Green's functions provides a highly accurate solution suitable for producing a benchmark reference solution, while the image charge method is found to give reasonable accuracy and highly efficient and viable to use the fast multipole method for interactions of a large number of charges in the atomistic region of the hybrid solvation model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Scattering from dielectric structures above impedance surfaces and resistive sheets

Interest in understanding of electromagnetic interaction with rough surfaces has prompted the study of scattering from typical dielectric humps over impedance surfaces. It is shown that the Green's function of the problem for a resistive sheet resembles that of the impedance surface. Hence both problems are considered here. A numerical solution for the scattered field of a two-dimensional dielectric object, possibly inhomogeneous, with arbitrary cross section above the impedance surface or resistive sheet is sought. First the Green's function of the problem is derived based on the exact image theory. This form of the Green's function is amenable to numerical computation. Then the induced polarization currents are calculated by casting the integral equations into a matrix equation via the method of moments. Numerical problems in calculation of the Green's function when both source and observation points are close to the surface are discussed. Comparison of numerical results with a perturbation solution shows excellent agreement between the two methods.

Sarabandi, Kamal↗

DOE OSTI2026

An Approach for Simulating Transport of Nonspherical, Sublimating Particles in Rarefied Gas Flows via the Direct Simulation Monte Carlo Method

This paper extends the particle Green’s function approach of Gallis et al. [Phys. Fluids 13, 3482–3492 (2001)] to compute the force and heat transfer on nonspherical, sublimating particles in rarefied gas flows. Green’s functions are derived for rods and plates, which are representative of ice particle shapes, and a numerical procedure is developed for computing the Green’s functions for a general discretized convex shape. Additionally, a sublimation model is developed to simulate the evolution of ice particles in rarefied gas flows. These models are implemented in a direct simulation Monte Carlo code and demonstrated for the case of ice-particle-laden hypersonic flow over a ramp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

New Dimensions in the Theory of Excited States and X-ray Spectra (Final Report)

This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Magnetic Field Effects on Transport Through a Strongly Correlated Dot Coupled to Luttinger Leads

The effects of the magnetic field and intralead electron interaction on the transport have been investigated in the Kondo regime by means of the nonequilibrium Green functions with the equation of motion method. The numerical results show that for weak intralead interaction, in addition to the Kondo dip zero bias, the differential conductance shows two peaks separated from the origin by the Zeeman energy. When the intralead interaction becomes moderately strong, the Zeeman splitting peaks turn into Zeeman splitting dips. With the further increase in the intralead interaction, all the dips disappear and the differential conductance is characterized by a power law scaling in bias voltage in the limit of the strong intralead interaction. Our results are valuable for analyzing transport in carbon nanotubes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

A Frequency Domain Methodology for Quantitative Evaluation of Diffuse Wavefield With Applications to Seismic Imaging

Abstract Ambient Noise Imaging (ANI) of subsurface structures relies on seismic interferometry of diffuse seismic wavefields. However, the lack of effective methods to quantify and identify highly diffuse waves hampers applications of ANI, particularly in evaluating seismic attenuation and monitoring structural changes with high temporal resolution. Conventional ANI approaches require data normalization, which effectively suppresses the non‐diffuse component with large amplitude but also results in significant loss of amplitude and phase information in the continuous seismic records. In this study, we propose a frequency domain method to quantitatively evaluate the degree of diffuseness of seismic wavefields by analyzing their statistical characteristics of modal amplitudes for stationarity and randomness. Tests on synthetic waveform and field nodal records show that the proposed method can effectively distinguish between diffuse and non‐diffuse waveforms for either single‐ or three‐component data. As an application, we identify a 60‐s‐long diffuse coda of a local M 2.2 earthquake recorded by a dense nodal array on the San Jacinto Fault Zone, and successfully extract high‐quality dispersion curve andQ‐value without performing data normalization. These results are consistent with those obtained by conventional methods that assess the correlation between coherency and the Green's function, and by modeling ballistic waves generated by road traffic. Our proposed method can advance the imaging of subsurface velocity and attenuation structures as well as monitoring temporal changes for scientific studies and engineering applications.

Geochemistry & Geophysics↗

NASA NTRS1953

Design of two-dimensional channels with prescribed velocity distributions along the channel walls

A general method of design is developed for two-dimensional unbranched channels with prescribed velocities as a function of arc length along the channel walls. The method is developed for both compressible and incompressible, irrotational, nonviscous flow and applies to the design of elbows, diffusers, nozzles, and so forth. In part I solutions are obtained by relaxation methods; in part II solutions are obtained by a Green's function. Five numerical examples are given in part I including three elbow designs with the same prescribed velocity as a function of arc length along the channel walls but with incompressible, linearized compressible, and compressible flow. One numerical example is presented in part II for an accelerating elbow with linearized compressible flow, and the time required for the solution by a Green's function in part II was considerably less than the time required for the same solution by relaxation methods in part I.

Stanitz, John D↗

DOE OSTI2014

Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach

The electronic structure of organic-inorganic interfaces often features resonances originating from discrete molecular orbitals coupled to continuum lead states. An example is molecular junction, individual molecules bridging electrodes, where the shape and peak energy of such resonances dictate junction conductance, thermopower, I-V characteristics, and related transport properties. In molecular junctions where off-resonance coherent tunneling dominates transport, resonance peaks in the transmission function are often assumed to be Lorentzian functions with an energy-independent broadening parameter Γ. Here we define a new energy-dependent resonance broadening function, Γ(E), based on diagonalization of non-Hermitian matrices, which can describe resonances of a more complex, non-Lorentzian nature and can be decomposed into components associated with the left and right leads, respectively. We compute this quantity via an ab initio non-equilibrium Green's function (NEGF) approach based on density functional theory (DFT) for both symmetric and asymmetric molecular junctions, and show that our definition of Γ(E), when combined with Breit-Wigner formula, reproduces the transmission calculated from DFT-NEGF. Through a series of examples, we illustrate how this approach can shed new light on experiments and understanding of junction transport properties in terms of molecular orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Quantum transport model for zigzag molybdenum disulfide nanoribbon structures : A full quantum framework

Mainly based on non-equilibrium Green’s function technique in combination with the three-band model, a full atomistic-scale and full quantum method for solving quantum transport problems of a zigzag-edge molybdenum disulfide nanoribbon (zMoSNR) structure is proposed here. For transport calculations, the relational expressions of a zMoSNR crystalline solid and its whole device structure are derived in detail and in its integrity. By adopting the complex-band structure method, the boundary treatment of this open boundary system within the non-equilibrium Green’s function framework is so straightforward and quite sophisticated. The transmission function, conductance, and density of states of zMoSNR devices are calculated using the proposed method. The important findings in zMoSNR devices such as conductance quantization, van Hove singularities in the density of states, and contact interaction on channel are presented and explored in detail.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Negative differential resistance behavior in phosphorus-doped armchair graphene nanoribbon junctions

In this present work, we investigate the electronic transport properties of phosphorus-doped armchair graphene nanoribbon (AGNR) junctions by employing nonequilibrium Green's functions in combination with the density-function theory. Two phosphorus (P) atoms are considered to substitute the central carbon atom with the different width of AGNRs. The results indicate that the electronic transport behaviors are strongly dependent on the width of the P-doped graphene nanoribbons. The current-voltage characteristics of the doped AGNR junctions reveal an interesting negative differential resistance (NDR) and exhibit three distinct family (3 n, 3 n + 1, 3 n + 2) behaviors. These results display that P doping is a very good way to achieve NDR of the graphene nanoribbon devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Characterization and integration of the singular test integrals in the method-of-moments implementation of the electric-field integral equation

In this paper, we characterize the logarithmic singularities arising in the method of moments from the Green’s function in integrals over the test domain, and we use two approaches for designing geometrically symmetric quadrature rules to integrate these singular integrands. These rules exhibit better convergence properties than quadrature rules for polynomials and, in general, lead to better accuracy with a lower number of quadrature points. In this work, we demonstrate their effectiveness for several examples encountered in both the scalar and vector potentials of the electric-field integral equation (singular, near-singular, and far interactions) as compared to the commonly employed polynomial scheme and the double Ma–Rokhlin–Wandzura (DMRW) rules, whose sample points are located asymmetrically within triangles.

42 ENGINEERING↗

DOE OSTI2014

Performance analysis of boron nitride embedded armchair graphene nanoribbon metal–oxide–semiconductor field effect transistor with Stone Wales defects

We study the performance of a hybrid Graphene-Boron Nitride armchair nanoribbon (a-GNR-BN) n-MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p + 1, and 3p + 2 of a-GNR-BN with BN atoms embedded on either side (2, 4, and 6 BN) on the GNR. Material properties like band gap, effective mass, and density of states of these H-passivated structures are evaluated using the Density Functional Theory. Using these material parameters, self-consistent Poisson-Schrodinger simulations are carried out under the Non Equilibrium Green's Function formalism to calculate the ballistic n-MOSFET device characteristics. For a hybrid nanoribbon of width ∼5 nm, the simulated ON current is found to be in the range of 265 μA–280 μA with an ON/OFF ratio 7.1 × 10{sup 6}–7.4 × 10{sup 6} for a V{sub DD} = 0.68 V corresponding to 10 nm technology node. We further study the impact of randomly distributed Stone Wales (SW) defects in these hybrid structures and only 2.5% degradation of ON current is observed for SW defect density of 3.18%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗