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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.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tidal Love numbers and Green’s functions in black hole spacetimes

Tidal interactions play a crucial role in deciphering gravitational wave signals emitted by the coalescence of binary systems. They are usually quantified by a set of complex coefficients which include tidal Love numbers, describing the conservative response to an external perturbation. In the static case, these are found to vanish exactly for asymptotically flat black holes in general relativity in four space-time dimensions, and recently they have been generalized to dynamical interactions. In the context of response theory, the retarded Green’s function provides the complete description of the behavior of dynamical systems. Here, in this work we investigate the relation between Love numbers and Green’s functions, and highlight the relevance of radiation reaction effects to their connection. As a special case, we discuss Banados-Teitelboim-Zanelli black holes, where the absence of radiative modes allows us to make a direct link between them.

classical black holes↗
DOE OSTI2022

Hybrid quantum-classical approach for coupled-cluster Green's function theory

The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly system-dependent and require prior knowledge of the system's eigenvalue spectrum. Here, we report on a quantum-classical implementation of the coupled-cluster Green's function (CCGF) method, which replaces explicit ground state preparation with the task of applying unitary operators to a simple product state. While our approach is broadly applicable to many models, we demonstrate it here for the Anderson impurity model (AIM). The method requires a number of T gates that grows as O ( N 5 ) per time step to calculate the impurity Green's function in the time domain, where N is the total number of energy levels in the AIM. Since the number of T gates is analogous to the computational time complexity of a classical simulation, we achieve an order of magnitude improvement over a classical CCGF calculation of the same order, which requires O ( N 6 ) computational resources per time step.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Stochastic Real-Time Second-Order Green’s Function Theory for Neutral Excitations in Molecules and Nanostructures

We present a real-time second-order Green’s function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of O(N e 3 ), where N e is the number of electrons. The cubic scaling is achieved by adopting the stochastic resolution of the identity to decouple the 4-index electron repulsion integrals. To improve the time propagation and the spectral resolution, we adopt the dynamic mode decomposition technique and assess the accuracy and efficiency of the combined approach for a chain of hydrogen dimer molecules of different lengths. We find that the stochastic implementation accurately reproduces the deterministic results for the electronic dynamics and excitation energies. Furthermore, we provide a detailed analysis of the statistical errors, bias, and long-time extrapolation. Overall, the approach offers an efficient route to investigate excited states in extended systems with open or closed boundary conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Non-equilibrium Green's functions study of discrete dopants variability on an ultra-scaled FinFET

In this paper, we study the effect of random discrete dopants on the performance of a 6.6 nm channel length silicon FinFET. The discrete dopants have been distributed randomly in the source/drain region of the device. Due to the small dimensions of the FinFET, a quantum transport formalism based on the non-equilibrium Green's functions has been deployed. The transfer characteristics for several devices that differ in location and number of dopants have been calculated. Our results demonstrate that discrete dopants modify the effective channel length and the height of the source/drain barrier, consequently changing the channel control of the charge. This effect becomes more significant at high drain bias. As a consequence, there is a strong effect on the variability of the on-current, off-current, sub-threshold slope, and threshold voltage. Finally, we have also calculated the mean and standard deviation of these parameters to quantify their variability. The obtained results show that the variability at high drain bias is 1.75 larger than at low drain bias. However, the variability of the on-current, off-current, and sub-threshold slope remains independent of the drain bias. In addition, we have found that a large source to drain current by tunnelling current occurs at low gate bias.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Space charge fields in azimuthally symmetric beams: Integrated Green's function approach

Electromagnetic fields induced by the space charge in relativistic beams play an important role in Accelerator Physics. They lead to emittance growth, slice energy change, and the microbunching instability. Typically, these effects are modeled numerically since simple description exists only inthe limits of large- or small-scale current variations. In this paper we consider an axially symmetric charged beam inside a round pipe and find the solution of the space charge problem that is valid in the full range of current variations. We express the solution for the field components in terms of Green’s functions, which are fully determined by just a single function. We then find that this function is an on-axis potential from a charged disk in a round pipe, with transverse charge density ρ⊥(r), and it has a compact analythical expression. We finally provide an integrated Green’s function based approach for efficient numerical evaluation in the case when the transverse charge density stays the same along the beam

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Topological Green’s Function Zeros in an Exactly Solved Model and Beyond

The interplay of topological electronic band structures and strong interparticle interactions provides a promising path towards the constructive design of robust, long-range entangled many-body systems. As a prototype for such systems, we here study an exactly integrable, local model for a fractionalized topological insulator. Using a controlled perturbation theory about this limit, we demonstrate the existence of topological bands of zeros in the exact fermionic Green’s function and show that in this model they do affect the topological invariant of the system, but not the quantized transport response. Close to (but prior to) the Higgs transition signaling the breakdown of fractionalization, the topological bands of zeros acquire a finite “lifetime.” We also discuss the appearance of edge states and edge zeros at real space domain walls separating different phases of the system. This model provides a fertile ground for controlled studies of the phenomenology of Green’s function zeros and the underlying exactly solvable lattice gauge theory illustrates the synergetic cross pollination between solid-state theory, high-energy physics, and quantum information science.

Bollmann, Steffen↗
DOE OSTI2021

Green’s functions on a renormalized lattice: An improved method for the integer quantum Hall transition

Highlights: • Speed up of numerical calculations by exact renormalization group steps. • Practical approach to handle delicate scaling analysis. • Absence of evidence to prefer marginal corrections over power-law corrections. We introduce a performance-optimized method to simulate localization problems on bipartite tight-binding lattices. It combines an exact renormalization group step to reduce the sparseness of the original problem with the recursive Green’s function method. We apply this framework to investigate the critical behavior of the integer quantum Hall transition of a tight-binding Hamiltonian defined on a simple square lattice. In addition, we employ an improved scaling analysis that includes two irrelevant exponents to characterize the shift of the critical energy as well as the corrections to the dimensionless Lyapunov exponent. We compare our findings with the results of a conventional implementation of the recursive Green’s function method, and we put them into broader perspective in view of recent development in this field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Semiclassical Green’s functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit

We present semiclassical approximations to Green’s functions of multidimensional systems, extending Gutzwiller’s work to the classically forbidden region. Based on steepest-descent integrals over these functions, we derive an instanton method for computing the rate of nonadiabatic reactions, such as electron transfer, in the weak-coupling limit, where Fermi’s golden-rule can be employed. This generalizes Marcus theory to systems for which the environment free-energy curves are not harmonic and where nuclear tunnelling plays a role. The derivation avoids using the Im F method or short-time approximations to real-time correlation functions. A clear physical interpretation of the nuclear tunnelling processes involved in an electron-transfer reaction is thus provided. In Paper II [J. O. Richardson, J. Chem. Phys. 143, 134116 (2015)], we discuss numerical evaluation of the formulae.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fast inversion, preconditioned quantum linear system solvers, fast Green's-function computation, and fast evaluation of matrix functions

Preconditioning is the most widely used and effective way for treating ill-conditioned linear systems in the context of classical iterative linear system solvers. We introduce a quantum primitive called fast inversion, which can be used as a preconditioner for solving quantum linear systems. The key idea of fast inversion is to directly block encode a matrix inverse through a quantum circuit implementing the inversion of eigenvalues via classical arithmetics. We demonstrate the application of preconditioned linear system solvers for computing single-particle Green's functions of quantum many-body systems, which are widely used in quantum physics, chemistry, and materials science. We analyze the complexities in three scenarios: the Hubbard model, the quantum many-body Hamiltonian in the plane-wave-dual basis, and the Schwinger model. We also provide a method for performing Green's function calculation in second quantization within a fixed-particle manifold and note that this approach may be valuable for simulation more broadly. Aside from solving linear systems, fast inversion also allows us to develop fast algorithms for computing matrix functions, such as the efficient preparation of Gibbs states. Furthermore, we introduce two efficient approaches for such a task, based on the contour-integral formulation and the inverse transform, respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Triple Excitations in Green’s Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory

Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of describing higher correlation effects. Ideally, such a chosen fragment should contain multiple orbitals responsible for the chemical and physical behavior of the compound. Handling a large number of chosen orbitals presents a very significant challenge for the current generation of solvers used in the physics and chemistry community. Here, we develop a Green’s function coupled cluster singles doubles and triples (GFCCSDT) solver that can be used for a quantitative description in both molecules and solids. This solver allows us to treat orbital spaces that are inaccessible to other accurate solvers. At the same time, GFCCSDT maintains high accuracy of the resulting self-energy. Moreover, in conjunction with the GFCCSD solver, it allows us to test the systematic convergence of computational studies. Developing the CC family of solvers paves the road to fully systematic Green’s function embedding calculations in solids. In this paper, we focus on the investigation of GFCCSDT self-energies for a strongly correlated problem of SrMnO 3 solid. Subsequently, we apply this solver to solid MnO showing that an approximate variant of GFCCSDT is capable of yielding a high accuracy orbital resolved spectral function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Green’s function for a sharpened and metal-coated dielectric probe

In apertureless scanning-probe optical microscopy and in the case of more traditional scanned optical probes coated with a metal that is thin near the probe tip (in lieu of an aperture), samples are probed via interaction between the probe and surface. In the nanometer-scale region between the tip and the sample, the field can be approximated by quasi-electrostatic analytics. Hence, the coated probe can be modeled as in the present case as a hyperboloid of revolution without the need for hyperboloidal wave functions in the near zone. The solutions to Laplace’s equation and in general Green’s function with the application of the boundary conditions, therefore, yield an appropriate approximation and allow a completely analytical solution for the resonance effects upon the probe tip to be obtained. In conclusion, the large field enhancements due to the sharpness of the tip and to surface plasmon fields may thus be analytically examined.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Sensitivity of Surface Temperature to Oceanic Forcing via q -Flux Green’s Function Experiments. Part II: Feedback Decomposition and Polar Amplification

A large set of Green’s function-type experiments is performed with q-flux forcings mimicking the effects of the ocean heat uptake (OHU) to examine the global surface air temperature (SAT) sensitivities to the location of the forcing. The result of the experiments confirms the earlier notion derived from experiments with different model complexities that the global mean SAT is far more sensitive to the oceanic forcing from high latitudes than the tropics. Remarkably, no matter in which latitude the q-flux forcings are placed, the SAT response is always characterized by a feature of polar amplification, implicating that it is intrinsic to our climate system. Considerable zonal asymmetry is also present in the efficacy of the tropical OHU, with the tropical eastern Pacific being much more efficient than the Indian Ocean and tropical Atlantic in driving global SAT warming by exciting the leading neutral mode of the SAT that projects strongly onto global mean warming. Using a radiative kernel, feedback analysis is also conducted to unravel the underlying processes responsible for the spatial heterogeneity in the global OHU efficacy, the polar amplification structures, and the tropical altruism of sharing the warmth with remote latitudes. Warming “altruism” for a q flux at a given latitude is also investigated in terms of the ratio of the induced remote latitudes versus the directly forced local warming. It is found that the tropics are much more altruistic than higher latitudes because of the high-energy transport efficiency of the Hadley circulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

A predictive analytic model for high-performance tunneling field-effect transistors approaching non-equilibrium Green's function simulations

A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap semiconductors. The model is based on an analytic description of two key features, which capture the main physical phenomena related to TFETs: (1) the potential profile from source to channel and (2) the elliptic curvature of the complex bands in the bandgap region. It is proposed to use 1D Poisson's equations in the source and the channel to describe the potential profile in homojunction TFETs. This allows to quantify the impact of source/drain doping on device performance, an aspect usually ignored in TFET modeling but highly relevant in ultra-scaled devices. The compact model is validated by comparison with state-of-the-art quantum transport simulations using a 3D full band atomistic approach based on non-equilibrium Green's functions. It is shown that the model reproduces with good accuracy the data obtained from the simulations in all regions of operation: the on/off states and the n/p branches of conduction. This approach allows calculation of energy-dependent band-to-band tunneling currents in TFETs, a feature that allows gaining deep insights into the underlying device physics. The simplicity and accuracy of the approach provide a powerful tool to explore in a quantitatively manner how a wide variety of parameters (material-, size-, and/or geometry-dependent) impact the TFET performance under any bias conditions. The proposed model presents thus a practical complement to computationally expensive simulations such as the 3D NEGF approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

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↗
DOE OSTI2023

A superconfiguration calculation of opacity with consistent bound and continuum electron treatments using green’s functions

One of the challenges in calculating the opacity of dense plasmas is the difficulty in consistently modeling electrons bound to nuclei and those that exist within the continuum of free states in electronic structure models. We address this issue by adapting the green's function approach, originally developed for use in average atom calculations, to the determination of superconfiguration (SC) electronic structure. The spectra created using these SCs indicate that a consistent treatment of continuum electronic structure is important for phenomena involving electrons near ionization thresholds, such as the pressure ionization of bound states and the opacity due to transitions near bound-free edges. Though important for dense plasmas, the detailed incorporation of continuum electrons into structure calculations does not have significant impact on the recent discrepancies between the predicted and measured opacity of hot, dense iron (Bailey et al 2015 Nature517 56). Here we find that the inclusion of plasma effects through an ion-sphere model along with our treatment of continuum electronic states gives a description of pressure ionization in hot, dense aluminum that is in better agreement with experiment than methods that rely on perturbative descriptions of the plasma environment (Hoarty et al 2013 Phys. Rev. Lett.110 265003).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Note on the Green’s function formalism and topological invariants

It has been discovered previously that the topological order parameter could be identified from the topological data of the Green's function, namely the (generalized) TKNN invariant in general dimensions, for both non-interacting and interacting systems. In this note, we show that this phenomenon has a clear geometric derivation. In conclusion, this proposal could be regarded as an alternative proof for the identification of the corresponding topological invariant and the topological order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Sensitivity of Surface Temperature to Oceanic Forcing via q -Flux Green’s Function Experiments. Part I: Linear Response Function

This paper explores the use of the linear response function (LRF) to relate the mean sea surface temperature (SST) response to prescribed ocean heat convergence ( q flux) forcings. Two methods for constructing the LRF based on the fluctuation–dissipation theorem (FDT) and Green’s function (GRF) are examined. A 900-yr preindustrial simulation by the Community Earth System Model coupled with a slab ocean model (CESM–SOM) is used to estimate the LRF using FDT. For GRF, 106 pairs of CESM–SOM simulations with warm and cold q-flux patches are performed. FDT is found to have some skill in estimating the SST response to a q-flux forcing when the local SST response is strong, but it fails in inverse estimation of the q-flux forcing for a given SST pattern. In contrast, GRF is shown to be reasonably accurate in estimating both SST response and q-flux forcing. Possible degradation in FDT may be attributed to insufficient data sampling, significant departure of the SST distribution from Gaussianity, and the nonnormality of the constructed operator. The GRF-based LRF is then used to (i) generate a global surface temperature sensitivity map that shows the q-flux forcing in higher latitudes to be 3–4 times more effective than low latitudes in producing global surface warming, and (ii) identify the most excitable SST mode (neutral vector) that shows marked resemblance to the interdecadal Pacific oscillation (IPO). The latter discovery suggests that the IPO-like fluctuation exists in the absence of the coupling to the ocean dynamics. Coupling to the ocean dynamics in CESM, on the other hand, only enhances the spectral power of the IPO at interannual time scales.

54 ENVIRONMENTAL SCIENCES↗