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At least 379 records · Page 21

Role of effective mass and long-range interactions in the band-gap renormalization of photoexcited semiconductors

Understanding how to control changes in the electronic structure and related dynamical renormalizations by external driving fields is the key for understanding ultrafast spectroscopy and applications in electronics. Here, we focus on the band gap's modulation by external electric fields and uncover the effect of band dispersion on the gap renormalization. We employ the Green's function formalism using the real-time Dyson expansion to account for dynamical correlations induced by photodoping. The many-body formalism captures the dynamics of systems with long-range interactions, carrier mobility, and variable electron and hole effective mass. We also demonstrate that mean-field simulations based on the Hartree-Fock Hamiltonian, which lacks dynamical correlations, yields a qualitatively incorrect picture of band-gap renormalization. We find the trend that increasing effective mass, thus decreasing mobility, leads to as much as a 6% enhancement in band-gap renormalization. Further, the renormalization is strongly dependent on the degree of photodoping. As the screening induced by free electrons and holes effectively reduces any long-range and interband interactions for highly excited systems, we show that there is a specific turnover point with a minimal band gap. Here, we further demonstrate that the optical gap renormalization follows the same trend though its magnitude is altered by the Moss-Burstein effect.

Approximation methods for many-body systems↗

Density functional theory based simulations of silicon nanowire field effect transistors

First-principles density functional theory (DFT) based, atomistic, self-consistent device simulations are performed for realistically sized Si nanowire field effect transistors (NW FETs) having tens of thousands of atoms. Through mode space transformation, DFT Hamiltonian and overlap matrices are reduced in size from a few thousands to around one hundred. Ultra-efficient quantum-mechanical transport calculations in the non-equilibrium Green's function formalism in a non-orthogonal basis are therefore made possible. The n-type and p-type Si NW FETs are simulated and found to exhibit similar device performance in the nanoscale regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Two-Flux Green's Function Analysis for Transient Spectral Radiation in a Composite

An analysis is developed for obtaining transient temperatures in a two-layer semitransparent composite with spectrally dependent properties. Each external boundary of the composite is subjected to radiation and convection. The two-flux radiative transfer equations are solved by deriving a Green's function. This yields the local radiative heat source needed to numerically solve the transient energy equation. An advantage of the two-flux method is that isotropic scattering is included without added complexity. The layer refractive indices are larger than one. This produces internal reflections at the boundaries and the internal interface; the reflections are assumed diffuse. Spectral results using the Green's function method are verified by comparing with numerical solutions using the exact radiative transfer equations. Transient temperature distributions are given to illustrate the effect of radiative heating on one side of a composite with external convective cooling. The protection of a material from incident radiation is illustrated by adding scattering to the layer adjacent to the radiative source.

Siegel, Robert↗

Techniques for improved statistical convergence in quantification of eddy diffusivity moments

While recent approaches, such as the macroscopic forcing method (MFM) or Green's function-based approaches, can be used to compute Reynolds-averaged Navier-Stokes closure operators using forced direct numerical simulations, MFM can also be used to directly compute moments of the effective nonlocal and anisotropic eddy diffusivities. The low-order spatial and temporal moments contain limited information about the eddy diffusivity but are often sufficient for quantification and modeling of nonlocal and anisotropic effects. However, when using MFM to compute eddy diffusivity moments, the statistical convergence can be slow for higher-order moments. In this work, we demonstrate that using the same direct numerical simulation (DNS) for all forced MFM simulations improves statistical convergence of the eddy diffusivity moments. We present its implementation in conjunction with a decomposition method that handles the MFM forcing semianalytically and allows for consistent boundary condition treatment, which we develop for both scalar and momentum transport. We demonstrate that for a two-dimensional Rayleigh-Taylor instability case study, using the same DNS for all forced MFM simulations results in convergence with 𝒪⁡(100) simulations rather than 𝒪⁡(1000) simulations. In conclusion, we then demonstrate the impacts of improved convergence on the quantification of the eddy diffusivity.

general physics↗

Two-dimensional, phase modulated lattice sums with application to the Helmholtz Green’s function

A class of two-dimensional phase modulated lattice sums in which the denominator is an indefinite quadratic polynomial Q is expressed in terms of a single, exponentially convergent series of elementary functions. This expression provides an extremely efficient method for the computation of the quasi-periodic Green’s function for the Helmholtz equation that arises in a number of physical contexts when studying wave propagation through a doubly periodic medium. For a class of sums in which Q is positive definite, our new result can be used to generate representations in terms of θ-functions which are significant generalisations of known results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Comprehensive Stress Drop Map From Trench to Depth in the Northern Chilean Subduction Zone

We compute stress drops for earthquakes in Northern Chile recorded between 2007 and 2021. By applying two analysis techniques, (a) the spectral ratio (SR) method and (b) the spectral decomposition (SDC) method, a stress drop map for the subduction zone consisting of 51,510 stress drop values is produced. We build an extended set of empirical Green’s functions (EGF) for the SR method by systematic template matching. Outputs are used to compare with results from the SDC approach, where we apply cell-wise obtained global EGF's to compensate for the structural heterogeneity of the subduction zone. We find a good consistency of results of the two methods. The increased spatial coverage and quantity of stress drop estimates from the SDC method facilitate a consistent stress drop mapping of the different seismotectonic domains. Albeit only small differences of median stress drop, strike-perpendicular depth sections clearly reveal systematic variations, with earthquakes at different seismotectonic locations exhibiting distinct values. In particular, interface seismicity is characterized by the lowest observed median value, whereas upper plate earthquakes show noticeably higher stress drop values. Intermediate depth earthquakes show comparatively high average stress drop and a rather strong depth-dependent increase of median stress drop. Additionally, we observe spatio-temporal variability of stress drops related to the occurrence of the two megathrust earthquakes in the study region. The presented study is the first coherent large scale 3D stress drop mapping of the Northern Chilean subduction zone. It provides an important component for further detailed analysis of the physics of earthquake ruptures.

58 GEOSCIENCES↗

Efficient modeling of interconnects and capacitive discontinuities in high-speed digital circuits

Modeling of interconnects and associated discontinuities with the recent advances high-speed digital circuits has gained a considerable interest over the last decade although the theoretical bases for analyzing these structures were well-established as early as the 1960s. Ongoing research at the present time is focused on devising methods which can be applied to more general geometries than the ones considered in earlier days and, at the same time, improving the computational efficiency and accuracy of these methods. In this thesis, numerically efficient methods to compute the transmission line parameters of a multiconductor system and the equivalent capacitances of various strip discontinuities are presented based on the quasi-static approximation. The presented techniques are applicable to conductors embedded in an arbitrary number of dielectric layers with two possible locations of ground planes at the top and bottom of the dielectric layers. The cross-sections of conductors can be arbitrary as long as they can be described with polygons. An integral equation approach in conjunction with the collocation method is used in the presented methods. A closed-form Green's function is derived based on weighted real images thus avoiding nested infinite summations in the exact Green's function; therefore, this closed-form Green's function is numerically more efficient than the exact Green's function. All elements associated with the moment matrix are computed using the closed-form formulas. Various numerical examples are considered to verify the presented methods, and a comparison of the computed results with other published results showed good agreement.

Oh, K. S.↗

Transport properties of zigzag graphene nanoribbon decorated with copper clusters

Using non-equilibrium green function with density functional theory, the present study investigates the transport properties of decorated zigzag graphene nanoribbon with a copper cluster. We have represented the decoration of zigzag graphene nanoribbon with single copper atom and cluster containing two and three copper atoms. In all the cases, copper atoms tend to occupy the edge state. In addition, we have shown that copper can alter the current-voltage characteristic of zigzag graphene nanoribbon and create new fluctuations and negative differential resistance. These alternations are made due to discontinuity in the combination of orbitals along the graphene nanoribbon. Decoration alters these discontinuities and creates more visible fluctuations. However, in low bias voltages, the changes are similar in all the cases. The study demonstrates that in the decorated zigzag graphene nanoribbon, the edge states are the main states for transporting electron from one electrode to another.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of surface functional groups on MXene conductivity

In this work, we report the in-plane electron transport in the MXenes (i.e., within the MXene layers) as a function of composition using the density-functional tight-binding method, in conjunction with the non-equilibrium Green’s functions technique. Our study reveals that all MXene compositions have a linear relationship between current and voltage at lower potentials, indicating their metallic character. However, the magnitude of the current at a given voltage (conductivity) has different trends among different compositions. For example, MXenes without any surface terminations (Ti 3 C 2 ) exhibit higher conductivity compared to MXenes with surface functionalization. Among the MXenes with –O and –OH termination, those with –O surface termination have lower conductivity than the ones with –OH surface terminations. Interestingly, conductivity changes with the ratio of –O and –OH on the MXene surface. Our calculated I–V curves and their conductivities correlate well with transmission functions and the electronic density of states around the Fermi level. The surface composition-dependent conductivity of the MXenes provides a path to tune the in-plane conductivity for enhanced pseudocapacitive performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of Improved Surface Integral Methods for Jet Aeroacoustic Predictions

The accurate prediction of aerodynamically generated noise has become an important goal over the past decade. Aeroacoustics must now be an integral part of the aircraft design process. The direct calculation of aerodynamically generated noise with CFD-like algorithms is plausible. However, large computer time and memory requirements often make these predictions impractical. It is therefore necessary to separate the aeroacoustics problem into two parts, one in which aerodynamic sound sources are determined, and another in which the propagating sound is calculated. This idea is applied in acoustic analogy methods. However, in the acoustic analogy, the determination of far-field sound requires the solution of a volume integral. This volume integration again leads to impractical computer requirements. An alternative to the volume integrations can be found in the Kirchhoff method. In this method, Green's theorem for the linear wave equation is used to determine sound propagation based on quantities on a surface surrounding the source region. The change from volume to surface integrals represents a tremendous savings in the computer resources required for an accurate prediction. This work is concerned with the development of enhancements of the Kirchhoff method for use in a wide variety of aeroacoustics problems. This enhanced method, the modified Kirchhoff method, is shown to be a Green's function solution of Lighthill's equation. It is also shown rigorously to be identical to the methods of Ffowcs Williams and Hawkings. This allows for development of versatile computer codes which can easily alternate between the different Kirchhoff and Ffowcs Williams-Hawkings formulations, using the most appropriate method for the problem at hand. The modified Kirchhoff method is developed primarily for use in jet aeroacoustics predictions. Applications of the method are shown for two dimensional and three dimensional jet flows. Additionally, the enhancements are generalized so that they may be used in any aeroacoustics problem.

Pilon, Anthony R.↗

Electrically controlled spin polarization and selection in a topological insulator sandwiched between ferromagnetic electrodes

We theoretically investigate the electrically controllable spin polarization and selective efficiency of the edge state Dirac electron in a two-dimensional topological insulator (TI) sandwiched between ferromagnetic (FM) electrodes by using the method of Keldysh nonequilibrium Green's function. A nearly full spin polarization of the topological edge state with giant inversion of ∼80% is observed, which is much higher than the value previously reported. Moreover, the selective efficiency for spin-up electrons under the modulation of the parallel configuration of FM electrodes has been demonstrated to be larger than 95% for the first time, while that for spin-down electrons in the antiparallel case is higher than 90% in a wide energy range, owing to the inter-edge spin tunneling induced backscattering and spin dephasing effect. The obtained results may provide a deeper understanding of the TI edge states and a valuable guidance to design spin switch and filter with high on-off speed and selective efficiency based on TIs.

36 MATERIALS SCIENCE↗

Quantum membrane phases in synthetic lattices of cold molecules or Rydberg atoms

Here, we calculate properties of dipolar interacting ultracold molecules or Rydberg atoms in a semisynthetic three-dimensional configuration—one synthetic dimension plus a two-dimensional real-space optical lattice or periodic microtrap array—using the stochastic Green's function quantum Monte Carlo method. Through a calculation of thermodynamic quantities and appropriate correlation functions, along with their finite-size scalings, we show that there is a second-order transition to a low-temperature phase in which two-dimensional “sheets” form in the synthetic dimension of internal rotational or electronic states of the molecules or Rydberg atoms, respectively. Simulations for different values of the interaction V, which acts between atoms or molecules that are adjacent both in real and synthetic space, allow us to compute a phase diagram. We find a finite-temperature transition at sufficiently large V as well as a quantum phase transition—a critical value V c below which the transition temperature vanishes.

74 ATOMIC AND MOLECULAR PHYSICS↗

Partial muon capture rates in A = 3 and A = 6 nuclei with chiral effective field theory

Searches for neutrinoless-double beta decay rates are crucial in addressing questions within fundamental symmetries and neutrino physics. The rates of these decays depend not only on unknown parameters associated with neutrinos, but also on nuclear properties. In order to reliably extract information about the neutrino, one needs an accurate treatment of the complex many-body dynamics of the nucleus. Neutrinoless-double beta decays take place at momentum transfers on the order of 100 MeV/$c$ and require both nuclear electroweak vector and axial current matrix elements. Muon capture, a process in the same momentum transfer regime, has readily available experimental data to validate these currents. In this work, we present results of {\it ab initio} calculations of partial muon capture rates for $^3$He and $^6$Li nuclei using variational and Green's Function Monte Carlo computational methods. We estimate the impact of the three-nucleon interactions, the cutoffs used to regularize two-nucleon ($2N$) interactions, and the energy range of $2N$ scattering data used to fit these interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Mitigating Green's function Monte Carlo signal-to-noise problems using contour deformations

The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion sign problem is crucial, as the signal-to-noise ratio decreases exponentially with imaginary time, requiring significant computing resources. Inspired by similar scenarios in lattice quantum field theory and spin systems, in this work, we employ integration contour deformations to improve the GFMC signal-to-noise ratio. Machine learning techniques are used to select optimal contours with minimal variance from parametrized families of deformations. As a proof of principle, we consider the deuteron binding energies and Euclidean density response functions. Here, we only observe mild signal-to-noise improvement for the binding energy case. On the other hand, we achieve an order of magnitude reduction of the variance for Euclidean density response functions, paving the way for computing electron- and neutrino-nucleus cross sections of larger nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ab initio calculation of the potential bubble nucleus Si 34

Background: The possibility that an unconventional depletion (referred to as a “bubble”) happens in the middle of the charge density distribution of certain nuclei due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. Based on a mean-field rationale, a correlation between the occurrence of such a semibubble and an anomalously weak splitting between low angular-momentum spin-orbit partners has been further conjectured. Energy density functional and valence-space shell model calculations have been performed to identify and characterize the best candidates, among which Si 34 appears as a particularly interesting case. While the experimental determination of the charge density distribution of the unstable Si 34 is currently out of reach, ($d, p$) experiments on this nucleus have been performed recently to test the correlation between the presence of a bubble and an anomalously weak 1/2 – –3/2 – splitting in the spectrum of Si 35 as compared to S 37 . Purpose: We study the potential bubble structure of Si 34 on the basis of the state-of-the-art ab initio self-consistent Green's function many-body method. Methods: We perform the first ab initio calculations of Si 34 and S 36 . In addition to binding energies, the first observables of interest are the charge density distribution and the charge root-mean-square radius for which experimental data exist in S 36 . The next observable of interest is the low-lying spectroscopy of Si 35 and S 37 obtained from ($d, p$) experiments along with the spectroscopy of Al 33 and P 35 obtained from knock-out experiments. The interpretation in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input internucleon interactions. The convergence of the results with respect to the truncation of the many-body expansion, i.e., with respect to the many-body correlations included in the calculation, is studied in detail. We eventually compare our predictions to state-of-the-art multireference energy density functional and shell model calculations. Results: The prediction regarding the (non)existence of the bubble structure in Si 34 varies significantly with the nuclear Hamiltonian used. Yet, demanding that the experimental charge density distribution and the root-mean-square radius of S 36 be well reproduced, along with Si 34 and S 36 binding energies, only leaves the NNLO sat Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of Si 34 , is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1/2 – –3/2 – splitting in the spectrum of Si 35 as compared to S 37 . Conclusions: The occurrence of a bubble structure in the charge distribution of Si 34 is convincingly established on the basis of state-of-the-art ab initio calculations. This prediction will have to be reexamined in the future when improved chiral nuclear Hamiltonians are constructed. On the experimental side, present results act as a strong motivation to measure the charge density distribution of Si 34 in future electron scattering experiments on unstable nuclei. In the meantime, it is of interest to perform one-neutron removal on Si 34 and S 36 in order to further test our theoretical spectral strength distributions over a wide energy range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Multiple scattering theory for dense plasmas

Dense plasmas occur in stars, giant planets, and in inertial fusion experiments. Accurate modeling of the electronic structure of these plasmas allows for prediction of material properties that can in turn be used to simulate these astrophysical objects and terrestrial experiments. But modeling them remains a challenge. Here we explore the Korringa-Kohn-Rostoker Green's function (KKR-GF) method for this purpose. We find that it is able to predict equation of state in good agreement with other state-of-the-art methods, where they are accurate and viable. In addition, it is shown that the computational cost does not significantly change with temperature, in contrast with other approaches. Moreover, the method does not use pseudopotentials—core states are calculated self consistently. We conclude that KKR-GF is a very promising method for dense plasma simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Scattering of electromagnetic waves from random media with strong permittivity fluctuations

By taking into account the singularity of the dyadic Green's function in the renormalization method, a theory is derived for vector electromagnetic wave propagation in a random medium with large permittivity fluctuations and with anisotropic correlation function. The strong fluctuation theory is then applied to a discrete scatterer problem in which the permittivity can assume only two values. The results are found to be consistent with those derived from discrete scatterer theory for all values of dielectric constants of the scatterers.

Tsang, L.↗

Mitigating Green's function Monte Carlo signal-to-noise problems using contour deformations

The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion-sign problem is crucial, as the signal-to-noise ratio decreases exponentially with Euclidean time, requiring significant computing resources. Inspired by similar scenarios in lattice quantum field theory and spin systems, in this work, we employ integration contour deformations to improve the GFMC signal-to-noise ratio. Machine learning techniques are used to select optimal contours with minimal variance from parameterized families of deformations. As a proof of principle, we consider the deuteron binding energies and Euclidean density response functions. We only observe mild signal-to-noise improvement for the binding energy case. On the other hand, we achieve an order of magnitude reduction of the variance for Euclidean density response functions, paving the way for computing electron- and neutrino-nucleus cross-sections of larger nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗