SEARCH · Engineering Papers

Results for “Green's function methods”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14

All sources NASA NTRS DOE OSTI

NASA NTRS1984

Measurements of large scale disturbances in rectangular wall jets

Detailed measurements of the velocity field and wall surface pressure distribution of a tone-generating wall jet were obtained in the Ames 7- by 10-foot Wind Tunnel and anechoeic chamber. The jet issued from a 0.508 cm by 10.16 cm nozzle adjacent to a 3.81 cm wall, with an initially parabolic velocity profile at the exit. The jet was operated at Reynolds numbers, R, of 4910, 7740, and 9410. At R = 4910 and 7740, the flow appeared as a double-rowed vortex array which formed upstream of the edge and convected downstream without change in structure. At R = 9410, apparent vortex pairing occurred at the edge location. These flow characteristics were observed in both velocity field measurements and flow visualization records. The unsteady vorticity field of the jet was computed from phase-averaged hot-wire anemometer measurements of the velocity field. The associated acoustic field was estimated by the method of Green's functions, and was found to be similar to measurements of the sound field. These observations tend to support theoretical predictions that vortex shedding at the edge tends to cancel the effect of acoustic sources in other parts of the flow field.

Horne, W. C.↗

NASA NTRS1986

Sensitivity analysis of discrete structural systems

Methods for calculating sensitivity derivatives for discrete structural systems are surveyed, primarily covering literature published during the past two decades. Methods are described for calculating derivatives of static displacements and stresses, eigenvalues and eigenvectors, transient structural response, and derivatives of optimum structural designs with respect to problem parameters. The survey is focused on publications developed in nonstructural fields such as electronics, controls, and physical chemistry which are directly applicable to structural problems. Most notable among the nonstructural-based methods are the adjoint variable technique from control theory, and the Green's function and FAST methods from physical chemistry.

Adelman, H. M.↗

NASA NTRS1988

Vapor concentration measurement with photothermal deflectometry

Theoretical and experimental results for using the photothermal deflection technique to measure vapor species concentration, while minimizing the disturbance of the transport (material) parameters due to vapor heating, are developed and described. In contrast to common practice, the above constraints require using a pump-beam duty cycle of less than 50 percent. The theoretical description of the shortened heating time is based on a step-function formulation of the pumping cycle. The results are obtained as closed-form solutions of the energy equation for many chopping cycles until steady state is reached, by use of a Green's-function method. The Euler formulation of the Fermat principle is used to calculate the deflection angle. The equations are expanded to include the effects of vapor velocity on both the temperature and temperature gradient profiles. The effects of finite (unfocused) pump and probe beams and thermal (Soret) diffusion are also accounted for. Excellent agreement between theory and experiment is obtained.

Banish, R. Michael↗

NASA NTRS1989

Electronic structures of HgTe and CdTe surfaces and HgTe/CdTe interfaces

A Green's-function method has been used to study the surface and interface electronic structures of the II-VI compounds HgTe and CdTe. Localized surface and resonance states near the cation-terminated (100) surface of CdTe and the anion-terminated surface of HgTe have been found for the ideal surfaces. The energies and strengths of these surface states are altered by surface perturbations. The bulk states near the surface are drastically modified by the creation of the surface, but the band gaps remain unchanged. Numerical evaluation of the local densities of states at the Gamma and J points shows that, at the (100) interface of HgTe/CdTe, the previously observed surface states are no longer present. However, in the interface region, bulk states of one material penetrate some distance into the other material.

Schick, J. T.↗

NASA NTRS1992

Crustal deformation along the San Andreas, California

The goal is to achieve a better understanding of the regional and local deformation and crustal straining processes in western North America, particularly the effects of the San Andreas and nearby faults on the spatial and temporal crustal deformation behavior. Construction of theoretical models based on the mechanics of coupled elastic plate, viscoelastic foundation and large scale crack mechanics provide a rational basis for the interpretation of seismic and aseismic anomalies and expedite efforts in forecasting the stability of plate boundary deformation. Special focus is placed on the three dimensional time dependent surface deformation due to localized slippage in a elastic layer coupled to a visco-elastic substrate. The numerical analysis is based on a 3-D boundary element technique. Extension to visco-elastic coupling demands the derivation of 3-D time dependent Green's function. This method was applied to analyze the viscoelastic surface displacements due to a dislocated embedded patch. Surface uplift as a function of time and position are obtained. Comparisons between surface uplift for long and short dislocated patches are made.

Li, Victor C.↗

NASA NTRS1995

A numerical solution method for acoustic radiation from axisymmetric bodies

A new and very efficient numerical method for solving equations of the Helmholtz type is specialized for problems having axisymmetric geometry. It is then demonstrated by application to the classical problem of acoustic radiation from a vibrating piston set in a stationary infinite plane. The method utilizes 'Green's Function Discretization', to obtain an accurate resolution of the waves using only 2-3 points per wave. Locally valid free space Green's functions, used in the discretization step, are obtained by quadrature. Results are computed for a range of grid spacing/piston radius ratios at a frequency parameter, omega R/c(sub 0), of 2 pi. In this case, the minimum required grid resolution appears to be fixed by the need to resolve a step boundary condition at the piston edge rather than by the length scale imposed by the wave length of the acoustic radiation. It is also demonstrated that a local near-field radiation boundary procedure allows the domain to be truncated very near the radiating source with little effect on the solution.

Caruthers, John E.↗

NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

Svizhenko, Alexei↗

NASA NTRS2000

2D Quantum Mechanical Study of Nanoscale MOSFETs

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Svizhenko, Alexei↗

NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density- gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Quantum simulations are focused on MIT 25, 50 and 90 nm "well- tempered" MOSFETs and compared to classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are quantitatively consistent with I D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and sub-threshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Svizhenko, Alexei↗

NASA NTRS2001

2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

Svizhenko, Alexei↗

DOE OSTI2022

Coherent Modulation of Quasiparticle Scattering Rates in a Photoexcited Charge-Density-Wave System

Not Available

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Dynamic mode decomposition for extrapolating nonequilibrium Green's-function dynamics

The Hartree-Fock generalized Kadanoff-Baym ansatz (HF-GKBA) offers an approximate numerical procedure for propagating the two-time nonequilibrium Green's function (NEGF). Here, using the GW self-energy, we compare the HF-GKBA to exact results for a variety of systems with long- and short-range interactions, different two-body interaction strengths, and various nonequilibrium preparations. We find excellent agreement between the HF-GKBA and exact time evolution in models when more realistic long-range exponentially decaying interactions are considered. Furthermore, this agreement persists for long times and for intermediate to strong interaction strengths. In large systems, HF-GKBA becomes prohibitively expensive for long-time evolutions. For this reason, we look at the use of dynamical mode decomposition (DMD) to reconstruct long-time NEGF trajectories from a sample of the initial trajectory. Using no more than 16% of the total time evolution, we reconstruct the total trajectory with high fidelity. Our results show the potential for DMD to be used in conjunction with HF-GKBA to calculate long-time trajectories in large-scale systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Augmenting machine learning of Grad–Shafranov equilibrium reconstruction with Green's functions

This work presents a method for predicting plasma equilibria in tokamak fusion experiments and reactors. The approach involves representing the plasma current as a linear combination of basis functions using principal component analysis of plasma toroidal current densities (J t ) from the EFIT-AI equilibrium database. Then utilizing EFIT's Green's function tables, basis functions are created for the poloidal flux (ψ) and diagnostics generated from the toroidal current (J t ). Similar to the idea of a physics-informed neural network (NN), this physically enforces consistency between ψ, J t , and the synthetic diagnostics. First, the predictive capability of a least squares technique to minimize the error on the synthetic diagnostics is employed. The results show that the method achieves high accuracy in predicting ψ and moderate accuracy in predicting J t with median R 2 = 0.9993 and R 2 = 0.978, respectively. A comprehensive NN using a network architecture search is also employed to predict the coefficients of the basis functions. The NN demonstrates significantly better performance compared to the least squares method with median R 2 = 0.9997 and 0.9916 for J t and ψ, respectively. The robustness of the method is evaluated by handling missing or incorrect data through the least squares filling of missing data, which shows that the NN prediction remains strong even with a reduced number of diagnostics. Additionally, the method is tested on plasmas outside of the training range showing reasonable results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

The discrete Green's function paradigm for two-way coupled Euler–Lagrange simulation

We outline a methodology for the simulation of two-way coupled particle-laden flows. The drag force that couples fluid and particle momentum depends on the undisturbed fluid velocity at the particle location, and this latter quantity requires modelling. We demonstrate that the undisturbed fluid velocity, in the low particle Reynolds number limit, can be related exactly to the discrete Green's function of the discrete Stokes equations. In addition to hydrodynamics, the method can be extended to other physics present in particle-laden flows such as heat transfer and electromagnetism. The discrete Green's functions for the Navier–Stokes equations are obtained at low particle Reynolds number in a two-plane channel geometry. We perform verification at different Reynolds numbers for a particle settling under gravity parallel to a plane wall, for different wall-normal separations. Compared with other point-particle schemes, the Stokesian discrete Green's function approach is the most robust at low particle Reynolds number, accurate at all wall-normal separations. To account for degradation in accuracy away from the wall at finite Reynolds number, we extend the present methodology to an Oseen-like discrete Green's function. The extended discrete Green's function method is found to be accurate within 6% at all wall-normal separations for particle Reynolds numbers up to 24. Furthermore, the discrete Green's function approach is well suited to dilute systems with significant mass loading and this is highlighted by comparison against other Euler–Lagrange as well as particle-resolved simulations of gas–solid turbulent channel flow. Strong particle–turbulence coupling is observed in the form of turbulence modification and turbophoresis suppression, and these observations are placed in context of the different methods.

42 ENGINEERING↗

DOE OSTI2021

Real-space Green's function approach for x-ray spectra at high temperature

There has been considerable interest in properties of condensed matter at high temperature, including nonequilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental time-resolved x-ray absorption spectroscopy in the presence of intense laser fields. In an effort to simulate such behavior, we present an approach for calculations of high-temperature x-ray absorption spectra in arbitrary materials, using a generalization of the real-space Green's function formalism. Here, the method is incorporated as an option in the core-level x-ray spectroscopy code FEFF10. To illustrate the approach, we present calculations for several materials together with comparisons to experiment and with other methods.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Variational Discrete Action Theory

In this work, we propose the variational discrete action theory (VDAT) to study the ground state properties of quantum many-body Hamiltonians. VDAT is a variational theory based on the sequential product density matrix (SPD) ansatz, characterized by an integer $\mathscr{N}$, which monotonically approaches the exact solution with increasing $\mathscr{N}$. To evaluate the SPD, we introduce a discrete action and a corresponding integer time Green’s function. We use VDAT to exactly evaluate the SPD in two canonical models of interacting electrons: the Anderson impurity model and the d = ∞ Hubbard model. For the latter, we evaluate $\mathscr{N}$ = 2 – 4, where $\mathscr{N}$ = 2 recovers the Gutzwiller approximation (GA), and we show that $\mathscr{N}$ = 3, which exactly evaluates the Gutzwiller-Baeriswyl wave function, provides a truly minimal yet precise description of Mott physics with a cost similar to that of the GA. VDAT is a flexible theory for studying quantum Hamiltonians, competing both with state-of-the-art methods and simple, efficient approaches all within a single framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗