Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Greens function”

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.

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

At least 199 records · Page 11

Fermi surface volume of interacting systems

Three Fermion sumrules for interacting systems are derived at T=0, involving the number expectation N-bar (μ), canonical chemical potentials μ(m), a logarithmic time derivative of the Greens function γ{sub k-vector σ} and the static Greens function. In essence we establish at zero temperature the sumrules linking: N-bar (μ)↔∑{sub m}Θ(μ−μ(m))↔∑{sub k-vector ,σ}Θ(γ{sub k-vector σ})↔∑{sub k-vector ,σ}Θ(G{sub σ}( k-vector ,0)). Connecting them across leads to the Luttinger and Ward sumrule, originally proved perturbatively for Fermi liquids. Our sumrules are nonperturbative in character and valid in a considerably broader setting that additionally includes non-canonical Fermions and Tomonaga–Luttinger models. Generalizations are given for singlet-paired superconductors, where one of the sumrules requires a testable assumption of particle–hole symmetry at all couplings. The sumrules are found by requiring a continuous evolution from the Fermi gas, and by assuming a monotonic increase of μ(m) with particle number m. At finite T a pseudo-Fermi surface, accessible to angle resolved photoemission, is defined using the zero crossings of the first frequency moment of a weighted spectral function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Theoretical description of spin-selective reactions of radical pairs diffusing in spherical 2D and 3D microreactors

In this work, we treat spin-selective recombination of a geminate radical pair (RP) in a spherical “microreactor,” i.e., of a RP confined in a micelle, vesicle, or liposome. We consider the microreactor model proposed earlier, in which one of the radicals is located at the center of the micelle and the other one undergoes three-dimensional diffusion inside the micelle. In addition, we suggest a two-dimensional model, in which one of the radicals is located at the “pole” of the sphere, while the other one diffuses on the spherical surface. For this model, we have obtained a general analytical expression for the RP recombination yield in terms of the free Green function of two-dimensional diffusion motion. In turn, this Green function is expressed via the Legendre functions and thus takes account of diffusion over a restricted spherical surface and its curvature. The obtained expression allows one to calculate the RP recombination efficiency at an arbitrary magnetic field strength. We performed a comparison of the two models taking the same geometric parameters (i.e., the microreactor radius and the closest approach distance of the radicals), chemical reactivity, magnetic interactions in the RP and diffusion coefficient. Significant difference between the predictions of the two models is found, which is thus originating solely from the dimensionality effect: for different dimensionality of space, the statistics of diffusional contacts of radicals becomes different altering the reaction yield. We have calculated the magnetic field dependence of the RP reaction yield and chemically induced dynamic nuclear polarization of the reaction products at different sizes of the microreactor, exchange interaction, and spin relaxation rates. Interestingly, due to the intricate interplay of diffusional contacts of reactants and spin dynamics, the dependence of the reaction yield on the microreactor radius is non-monotonous. Our results are of importance for (i) interpreting experimental data for magnetic field effects on RP recombination in confined space and (ii) for describing kinetics of chemical reactions, which occur predominantly on the surfaces of biomembranes, i.e., lipid peroxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Test Problem for Codes Solving the Discretized Diffusion Equation in Cartesian Geometry Derived Via Discrete Green’s Functions

We obtain here a solution to a zone-centered discretization of the one dimensional time-dependent diffusion equation with arbitrary initial conditions and source, constant absorption and scattering opacity, and constant zone size and time step. The solution is obtained using the discrete Green’s functions of the discretized equation. The solution of the discretized equation is useful in the testing of computer codes, because the code can be expected to agree with the solution to the discrete equation, to within small errors caused by roundoff. This is in contrast to solutions of the differential equation, with which the code results only approximately agree. Finally, the usefulness of the solution for tests of an inertial confinement fusion code is demonstrated.

97 MATHEMATICS AND COMPUTING↗

Phonon localization in binary alloys with diagonal and off-diagonal disorder: A cluster Green's function approach

We report the development and application of a method for carrying out computational investigations of the effects of mass and force-constant (FC) disorder on phonon spectra. The method is based on the recently developed typical medium dynamical cluster approach, which is a Green's function approach. Excellent quantitative agreement with previous exact diagonalization results establishes the veracity of the method. Application of the method to a model system of binary mass and an FC-disordered system leads to several findings. A narrow resonance, significantly below the van Hove singularity, that has been termed the boson peak, is seen to emerge for low soft particle concentrations. We show, using the typical phonon spectrum, that the states constituting the boson peak cross over from being completely localized to being extended as a function of increasing soft particle concentration. In general, an interplay of mass and FC disorder is found to be cooperative in nature, enhancing phonon localization over all frequencies. However, for a certain range of frequencies, and depending on material parameters, FC disorder can delocalize the states that were localized by mass disorder, and vice versa. Modeling vacancies as weakly bonded sites with vanishing mass, we find that vacancies, even at very low concentrations, are extremely effective in localizing phonons. Thus, inducing vacancies is proposed as a promising route for efficient thermoelectrics. Lastly, we use model parameters corresponding to the alloy system, Ni 1- x Pt x , and we show that mass disorder alone is insufficient to explain the pseudogap in the phonon spectrum; the concomitant presence of FC disorder is necessary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Stable evaluation of Green's functions in cylindrically stratified regions with uniaxial anisotropic layers

We present a robust algorithm for the computation of electromagnetic fields radiated by point sources (Hertzian dipoles) in cylindrically stratified media where each layer may exhibit material properties (permittivity, permeability, and conductivity) with uniaxial anisotropy. Analytical expressions are obtained based on the spectral representation of the tensor Green's function based on cylindrical Bessel and Hankel eigenfunctions, and extended for layered uniaxial media. Due to the poor scaling of these eigenfunctions for extreme arguments and/or orders, direct numerical evaluation of such expressions can produce numerical instability, i.e., underflow, overflow, and/or round-off errors under finite precision arithmetic. To circumvent these problems, we develop a numerically stable formulation through suitable rescaling of various expressions involved in the computational chain, to yield a robust algorithm for all parameter ranges. Numerical results are presented to illustrate the robustness of the formulation including cases of practical interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments

Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation and the exploration of the potential application of DNA strands in nanoelectronics. In this work, by employing our recently developed Green’s function coupled-cluster library on supercomputing facilities, we have studied the spectral functions of several guanine–cytosine (G–C) base pair structures ([G–C]n, n = 1–3) for the first time in a relatively broad near-valence regime ([−25.0, −5.0] eV) in the coupled-cluster with singles and doubles level. Our focus is to give a preliminary many-body coupled-cluster understanding and guideline of the vertical ionization energy (VIE), spectral profile, and ionization feature changes of these systems as the system size expands in this near-valence regime. The results show that, as the system size expands, even though the lowest VIEs keep decreasing, the changes of spectral function profile and the relative peak positions get unexpectedly smaller. Further analysis of the ionized states associated with the most intensive peak in the spectral functions reveals non-negligible |2h, 1p⟩’s in the ionized wave functions of the considered G–C base pair systems. The leading |2h, 1p⟩’s associated with the main ionizations from the cytosine part of the G–C base pairs feature a transition from the intra-base-pair cytosine π → π* excitation to the inter-base-pair electron excitation as the size of G–C base pairs expands, which also indicates the minimum quantum region in the many-body calculations of DNA systems.

Peng, Bo (ORCID:0000000242267294)↗

Predicting Atmospheric Green's Functions using the Weather Research and Forecasting Model

This report shows the results of constructing predictive atmospheric models for the Source Physics Experiments 1-6. Historic atmospheric data are combined with topography to construct an atmospheric model that corresponds to the predicted (or actual) time of a given SPE event. The models are ultimately used to construct atmospheric Green's functions to be used for subsequent analysis. We present three atmospheric models for each SPE event: an average model based on ten one-hour snap shots of the atmosphere and two extrema models corresponding to the warmest, coolest, windiest, etc. atmospheric snap shots. The atmospheric snap shots consist of wind, temperature, and pressure profiles of the atmosphere for a one-hour time window centered at the time of the predicted SPE event, as well as nine additional snap shots for each of the nine preceding years, centered at the time and day of the SPE event.

54 ENVIRONMENTAL SCIENCES↗

Infrasound Predictions Using the Weather Research and Forecasting Model: Atmospheric Green's Functions for the Source Physics Experiments 1-6.

This report shows the results of constructing predictive atmospheric models for the Source Physics Experiments 1-6. Historic atmospheric data are combined with topography to construct an atmo- spheric model that corresponds to the predicted (or actual) time of a given SPE event. The models are ultimately used to construct atmospheric Green's functions to be used for subsequent analysis. We present three atmospheric models for each SPE event: an average model based on ten one- hour snap shots of the atmosphere and two extrema models corresponding to the warmest, coolest, windiest, etc. atmospheric snap shots. The atmospheric snap shots consist of wind, temperature, and pressure profiles of the atmosphere for a one-hour time window centered at the time of the predicted SPE event, as well as nine additional snap shots for each of the nine preceding years, centered at the time and day of the SPE event.

54 ENVIRONMENTAL SCIENCES↗

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach

We develop a new first-principles approach to predict and understand rates of singlet fission with an ab initio Green's-function formalism based on many-body perturbation theory. Starting with singlet and triplet excitons computed from a GW plus Bethe-Salpeter equation approach, we calculate the exciton--bi-exciton coupling to lowest order in the Coulomb interaction, assuming a final state consisting of two non-interacting spin-correlated triplets with finite center-of-mass momentum. For crystalline pentacene, symmetries dictate that the only purely Coulombic fission decay from a bright singlet state requires a final state consisting of two inequivalent nearly degenerate triplets of nonzero, equal and opposite, center-of-mass momenta. For such a process, we predict a singlet lifetime of 40 to 150 fs, in very good agreement with experimental data, indicating that this process can dominate singlet fission in crystalline pentacene. As a result, our approach is general and provides a framework for predicting and understanding multiexciton interactions in solids.

36 MATERIALS SCIENCE↗

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method [High Temperature Electronic Structure with KKR]

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. Finally, it is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Relativistic effects in Green's function Monte Carlo calculations of neutrino-nucleus scattering

Here, microscopic calculations of neutrino-nucleus scattering cross sections are critical for the success of the neutrino-oscillation program. In addition to retaining nuclear correlations in the initial and final state of the reaction, they are based on consistent nuclear interactions and transition current operators, thereby enabling robust uncertainty quantification. In this work, we address a significant limitation of these microscopic methods, which arises from their nonrelativistic nature. By performing the calculations in a reference frame that minimizes nucleon momenta and utilizing the so-called two-fragment model, we extend the applicability of Green's function Monte Carlo calculations of neutrino-nucleus scattering to higher momenta than currently possible. To validate this approach, we compare our theoretical predictions against inclusive data measured by the MiniBooNE, T2K, and MINER ν A experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Renormalized Singles Green’s Function for Quasi-Particle Calculations beyond the G 0 W 0 Approximation

Quasi-particle energies and band gaps in particular are critical for investigating novel materials. Commonly used density functional approximations (DFAs) systematically underestimate band gaps, and GW approximation is the established method of choice for good accuracy and reliability. However, G 0 W 0 has some undesired dependence on the DFA, while self-consistent GW (scGW) is expensive and not consistent in accuracy improvement. Here a simple and efficient G RS W 0 approach has been developed: a subspace diagonalization of the Hartree-Fock (HF) Hamiltonian with the DFA density matrix provides the new reference Green's function GRS that incorporates the effect of all single excitation contributions to the self-energy, thereby essentially eliminating the starting-point dependence. Calculations for molecules and large band gap solids demonstrate the significant improvement over G 0 W 0 and greatly reduced dependence on the initial DFA. GRS W0 approach also improve results for other bulks over G 0 W 0 but to a lesser extent, which could be due to the limitations in current implementation for bulks. The results demonstrate that to achieve good accuracy, it is not necessary to use hybrid DFA, which is expensive for bulks. Lastly, this work should be greatly significant in making GW a more robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microscopic optical potentials from a Green's function approach

Optical potentials are a standard tool in the study of nuclear reactions, as they describe the interaction between a target nucleus and a projectile. The use of phenomenological optical potentials built using experimental data on stable isotopes is widespread. Although successful in their dedicated domain, it is unclear whether these phenomenological potentials can provide reliable predictions for unstable isotopes. To address this problem, optical potentials based on microscopic nuclear structure input calculations prove to be crucial and are an important current line of research. In this work we present an explicit implementation of the Feshbach formalism for the systematic derivation of optical potentials using input from nuclear structure models. Numerical tools for the derivation of Green's functions associated with nonlocal potentials are presented. In conclusion, the new optical potential, based on the valence shell model, is applied to the calculations of 𝑛 + 24 Mg elastic scattering and yields a close agreement with the experimental data.

Direct reactions↗

Evaluating and Improving the USGS 3D Seismic Velocity Model in the San Francisco East Bay by Integrating Earthquake Ground-Motion Simulations and Noise-Derived Empirical Green's Functions

Simulations of scenario earthquake ground motions play an increasingly important role in improving seismic hazard assessment. In the San Francisco Bay Area (SFBA) the USGS has developed a 3D geologic/seismic model. Simulations of large magnitude (M) 7 Hayward Fault scenario earthquakes show dramatic differences in peak ground motions across the fault, arising from wavespeed differences, which highlights the need to evaluate the model. Our comparison of observed and simulated waveforms from M 4 SFBA earthquakes reveals bias in the travel times of direct S-waves for paths crossing the East Bay Hills, east of Hayward Fault, suggests that the shear wavespeeds in the upper crust of the USGS 3D model are too low, resulting in large delay times of S-wave arrivals at the East Bay Hills. We also retrieved noise-derived Green's functions (NGFs) and examined the path-specific bias in the USGS 3D model. We systematically compared synthetic waveforms with the 3D velocity model and observed NGFs. Our result shows that the time lags between the synthetic and observed data ranging from 2-5 seconds for the ray paths propagating the East Bay Hills. This result also suggests that the SFBA 3D model generates arrivals that are too slow. Additionally, we evaluate the Rayleigh-wave ellipticity to evaluate the subsurface velocity beneath seismic stations. A lateral variation in Rayleigh-wave ellipticity across the Hayward fault is observed, which will contribute to refine the SFBA 3D velocity model.

58 GEOSCIENCES↗

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximations published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy

We present a detailed discussion of the self-energy embedding theory (SEET), which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower level. We apply SEET to molecular examples where our chosen subsystem is made out of a set of strongly correlated orbitals while the weakly correlated orbitals constitute an environment. Consequently, a highly accurate method is used to calculate the self-energy for the system, while a lower-level method is employed to find the self-energy for the environment. Such a self-energy separation is very general, and to make the SEET procedure applicable to multiple systems, a detailed and practical procedure for the evaluation of the system and environment self-energy is necessary. We list all of the intricacies for one of the possible procedures while focusing our discussion on many practical implementation aspects such as the choice of best orbital basis, impurity solver, and many steps necessary to reach chemical accuracy. Finally, on a set of carefully chosen molecular examples, we demonstrate that SEET, which is a controlled, systematically improvable Green’s function method, can be as accurate as established wave function quantum chemistry methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Local Hamiltonians for quantitative Green's function embedding methods

Embedding calculations that find approximate solutions to the Schrödinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective interactions approximating the low energy physics of the initial realistic system, (ii) mapping the model system onto an impurity Hamiltonian, and (iii) solving the impurity problem. We have developed a novel procedure for parametrizing the impurity Hamiltonian that avoids the mathematically uncontrolled step of constructing the low energy model system. Instead, the impurity Hamiltonian is immediately parametrized to recover the self-energy of the realistic system in the limit of high frequencies or short time. The effective interactions parametrizing the fictitious impurity Hamiltonian are local to the embedded regions, and include all the non-local interactions present in the original realistic Hamiltonian in an implicit way. We show that this impurity Hamiltonian can lead to excellent total energies and self-energies that approximate the quantities of the initial realistic system very well. Moreover, we show that as long as the effective impurity Hamiltonian parametrization is designed to recover the self-energy of the initial realistic system for high frequencies, we can expect a good total energy and self-energy. Lastly, we propose two practical ways of evaluating effective integrals for parametrizing impurity models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗