SEARCH · Engineering Papers

Results for “Bethe”

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 181 records · Page 10

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS 2 ) nanoribbons: Density functional vs. many body theory

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS 2 ) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS 2 nanoribbons.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Halide double perovskites are a chemically diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and ab initio many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here, in this study, we apply the WOT-SRSH functional to five halide double perovskites and compare the results with those obtained from other known functionals and previous GW calculations. We also use the approach as a starting point for GW calculations and we compute the band structures and optical absorption spectrum for Cs 2 AgBiBr 6 , using both time-dependent DFT and the GW-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nonresonant two-photon x-ray absorption in Cu

We present a real-space Green's function theory and calculations of two-photon x-ray absorption (TPA). Our focus is on nonresonant 𝐾-shell TPA in metallic Cu, which has been observed experimentally at intense x-ray free electron laser (XFEL) sources. The theory is based on an independent particle Green's function treatment of the Kramers-Heisenberg equation and an approximation for the sum over nonresonant intermediate states in terms of a static quadrupole transition operator. XFEL effects are modeled by a partially depleted 𝑑 band. This approach is shown to give results for 𝐾-shell TPA in quantitative agreement with XFEL experiment and with a Bethe-Salpeter equation approach. Furthermore, we also briefly discuss many-body corrections and TPA sum rules.

Approximation methods for many-body systems↗

DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗

DOE OSTI2021

Real-time GW -BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide

We develop an ab initio nonadiabatic molecular dynamics (NAMD) method based on GW plus real-time Bethe-Salpeter equation (GW + rtBSE-NAMD) for the spin-resolved exciton dynamics. From investigations on MoS 2 , we provide a comprehensive picture of spin-valley exciton dynamics where the electron-phonon (e-ph) scattering, spin-orbit interaction (SOI), and electron-hole (e-h) interactions come into play collectively. In particular, we provide a direct evidence that e-h exchange interaction plays a dominant role in the fast valley depolarization within a few picoseconds, which is in excellent agreement with experiments. Moreover, there are bright-to-dark exciton transitions induced by e-ph scattering and SOI. Our study proves that e-h many-body effects are essential to understand the spin-valley exciton dynamics in transition metal dichalcogenides and the newly developed GW + rtBSE-NAMD method provides a powerful tool for exciton dynamics in extended systems with time, space, momentum, energy, and spin resolution.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance

A recent quantum simulation of observables of the kicked Ising model on 127 qubits implemented circuits that exceed the capabilities of exact classical simulation. We show that several approximate classical methods, based on sparse Pauli dynamics and tensor network algorithms, can simulate these observables orders of magnitude faster than the quantum experiment and can also be systematically converged beyond the experimental accuracy. Our most accurate technique combines a mixed Schrödinger and Heisenberg tensor network representation with the Bethe free entropy relation of belief propagation to compute expectation values with an effective wave function–operator sandwich bond dimension >16,000,000, achieving an absolute accuracy, without extrapolation, in the observables of <0.01, which is converged for many practical purposes. We thereby identify inaccuracies in the experimental extrapolations and suggest how future experiments can be implemented to increase the classical hardness.

Science & Technology - Other Topics↗

DOE OSTI2020

Light element ($$Z=1,2$$) production from spontaneous ternary fission of $$^{252}$$Cf

Abstract The yields of light elements ( $$Z=1,2$$ Z = 1 , 2 ) obtained from spontaneous ternary fission of $$^{252}$$ 252 Cf are treated within a nonequilibrium approach, and the contribution of unstable nuclei and excited bound states is taken into account. These light cluster yields may be used to probe dense matter, and to infer in-medium corrections such as Pauli blocking which is determined by the nucleon density. Continuum correlations are calculated from scattering phase shifts using the Beth-Uhlenbeck formula, and the effect of medium modification is estimated. The relevant distribution is reconstructed from the measured yields of isotopes. This describes the state of the nucleon system at scission and cluster formation, using only three Lagrange parameters which are the nonequilibrium counterparts of the temperature and chemical potentials, as defined in thermodynamic equilibrium. We concluded that a simple nuclear statistical equilibrium model neglecting continuum correlations and medium effects is not able to describe the measured distribution of H and He isotopes. Moreover, the freeze-out concept may serve as an important ingredient to the nonequilibrium approach using the relevant statistical operator concept.

Röpke, G.↗

DOE OSTI2021

Beam charge asymmetries for deeply virtual Compton scattering off the proton

The unpolarized and polarized Beam Char\-ge Asymmetries (BCAs) of the $\overrightarrow{e}^{\pm}p \to e^{\pm}p \gamma$ process off unpolarized hydrogen are discussed. The measurement of BCAs with the CLAS12 spectrometer at the Thomas Jefferson National Accelerator Facility, using polarized positron and electron beams at 10.6 GeV is investigated. This experimental configuration allows to measure azimuthal and $t$-dependences of the unpolarized and polarized BCAs over a large $(x_B,Q^2)$ phase space, providing a direct access to the real part of the Compton Form Factor (CFF) ${\mathcal H}$. Additionally, these measurements confront the Bethe-Heitler dominance hypothesis and eventual effects beyond leading twist. The impact of potential positron beam data on the determination of CFFs is also investigated within a local fitting approach of experimental observables. Finally, positron data are shown to strongly reduce correlations between CFFs and consequently improve significantly the determination of $\Re {\rm e} [\mathcal{H}]$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Deeply Virtual Compton Scattering Using a Positron Beam in Hall-C at Jefferson Lab

In this study we propose to use the High Momentum Spectrometer of Hall C combined with the Neutral Particle Spectrometer (NPS) to perform high precision measurements of the Deeply Virtual Compton Scattering (DVCS) cross section using a beam of positrons. The combination of measurements with oppositely charged incident beams is the only unambiguous way to disentangle the contribution of the DVCS 2 term in the photon electroproduction cross section from its interference with the Bethe-Heitler amplitude. This provides a stronger way to constrain the Generalized Parton Distributions of the nucleon. A wide range of kinematics accessible with an 11 GeV beam off an unpolarized proton target will be covered. The $\mathcal{Q}^2$-dependence of each contribution will be measured independently.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

A Beamdump facility at Jefferson Lab

The potential of the intense secondary muon, neutrino, and (hypothetical) light dark matter beams at the Thomas Jefferson National Accelerator Facility (Jefferson Lab) is explored. These are produced in the high-power dumps with high-current electron beams. Light dark matter searches with the approved Beam Dump eXperiment (BDX) are driving the realization of a new underground vault behind Hall A that could be extended to a Beamdump Facility with little additional installations. High-energy muons created via the Bethe–Heitler process uniquely do not proceed through the more common pion production and decay channels. Several possible muon physics applications are highlighted. Neutrino detector technologies and experiments suitable for a beamdump facility are outlined.

Accelerator Physics↗

DOE OSTI2021

Kohn-Sham Solver (KSSOLV) v2.0

KSSOLV is a MATLAB toolbox for solving Kohn-Sham density functional theory based electronic structure eigenvalue problems. It uses an object oriented features of MATLAB to represent atom, molecules, wavefunctions and Hamiltonians and their operations. It is designed to make it easier for users to prototype and test new algorithms for solving the Kohn-Sham problem. KSSOLV2.0 contains significant improvement over the original KSSOLV described in a paper published in ACM Transaction on Mathematical Software (attached). In addition to performing ground state calculation for small molecules, it can also perform geometry optimization for both molecules and solids. It uses standard pseudopotentials and implements local density approximation, generalized gradient approximation and hybrid functionals. Future releases will also include time-dependent DFT and post DFT calculations such as the GW quasi-particle energy calculation and Bethe-Salpeter equation solver for optical absorption.

Yang, Chao↗

DOE OSTI2021

Plasma Guns for Magnetized Fuel Targets for PJMIF

In plasma jet driven magneto-inertial fusion (PJMIF) an array of discrete supersonic plasma jets is used to form a spherically imploding plasma liner, which then compresses a magnetized plasma target to fusion conditions. With funding from ARPA-E’s ALPHA program and from Strong Atomics LLC, HyperJet Fusion Corp and HyperV Technologies Corp. previously developed the plasma guns required for an experimental demonstration of the plasma liner formation part of the concept. A 36-gun demonstration of an imploding spherical plasma liner is currently underway on the PLX facility at Los Alamos National Laboratory. This present project addresses the next step required for a complete PJMIF concept, i.e. developing the magnetized plasma target. We proposed to form the target by stagnating a number of magnetized plasma jets in the center of the target chamber. This is accomplished by adding a bias field coil to the plasma liner gun to form a magnetized plasma jet. This experimental development took place at HyperJet in a geometry replicating the bias field environment that will be seen on a PLX port so the results are directly transferrable to the PLX experiment. The objective of this effort was the technical development and characterization of a new magnetized plasma jet using a high-performance, high momentum flux, contoured-gap coaxial plasma gun appropriate for use on the next stage of the PLX experiment. Electromagnetic modeling of the coil indicated the coil was best placed around the aluminum tubes of the gun transmission line, rather than around the chamber port as originally proposed. This maximized field strength in the breech and yielded much better flux linkage between gun electrodes. A 30-turn coil was ultimately implemented, allowing long pulses that could diffuse through the metal walls on the timescale of interest. \machtwo modeling predicted that less capacitance in the main PFN could potentially improve plasma jet velocities due to better matching of the current to the smaller plasma mass and the existing electrode contour designed to suppress blowby. This proved true, as testing showed markedly improved performance when the original 600uF bank was reduced to 400uF. A number of diagnostics were built and/or upgraded in order to characterize the plasma jets, inluding laser interferomtery for density, photodiodes for velocity, Bdot probes for magnetic field measurements, a Triple probe for temperature measurements, and spectroscopy for impurity content. A plasma gun with the 30-turn magnet coil installed, a 70% reduction in gas valve plenum volume, and a 33% reduction in main PFN capacitance produced a dense, high velocity, well magnetized plasma jet. We met or exceeded virtually all of the plasma jet parameter goals. Peak velocity of 135 km/s exceeded the 100 km/s goal by 35%, while the peak density of over 1.0x10 15 cm -3 was 3.3 times the goal of >3.0x10 14 cm -3 . Shot-to-shot repeatability is excellent, with a jitter of less than 300ns observed on the arrival fronts of the photodiode signals from one shot to the next. Average plasma jet lengths of 33cm (at 120km/s) were slightly longer than the 20cm goal, but jets as short as 11.8cm were observed at 135km/s. Mass is much higher than the targeted goal, averaging 106ug per shot compared to 20ug. The magnetic field is still a bit lower than desired, with a maximum to date of ~811G, compared to the goal of 1000G. Average values, though, were typically in the 300-450G range, when measured further downstream after some expected in flight decay. Temperature measurements are still a work in progress. Increasing the B field and completing temperature measurements will be continued on into the ongoing BETHE project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Be like Oppenheimer: Donate your weapons information for the next generation of LANL researchers

You can follow the Lab’s first physicists, J. Robert Oppenheimer, Richard Feynman, Hans Bethe, and so many others through the years, plus know your information is helping future researchers — just like our first scientists did for you. How? Donate your physical or digital classified weapons records to the Lab’s National Security Research Center (NSRC), said Riz Ali, NSRC Director. The NSRC houses 80 years’ worth of one-of-kind records, which total in the millions and include nearly every medium imaginable. It is the Laboratory’s largest collection of research materials and the largest classified library of any Department of Energy lab. It all started with Oppenheimer, our first Lab director, and his Technical Library that was established during the Manhattan Project, which was the U.S. government’s top-secret effort to create the first atomic bombs to help end World War II. “Few NSRC patrons are aware that most of its vital materials come from the Lab’s own workforce,” said Chris C’de Baca, the NSRC’s Group Leader. “A significant portion of our critical material — which today’s researchers access regularly — is a direct contribution from research scientists. If people don’t contribute, then we won’t have the information we need when people come to the NSRC for research.”

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Progress report on analytic and numerical studies of x-ray-induced impulse

In a variety of high-energy-density (HED) systems, x-rays of a given energy are used to generate shockwaves, bulk motion, and impulse in materials. As radiation energy is deposited within the material, the material is heated. The number of photons of a certain wavelength absorbed is determined by the spectral intensity of the radiation and the material’s opacity evaluated at that wavelength. This heating results in a pressure increase dictated by the material’s equation of state. Depending on the intensity of the absorbed radiation, it may also cause the material to change phase into a liquid, gas, or plasma. The increased pressure drives the heated surface layer to blow off, imparting impulse and sending a compressive wave into the bulk of the material. Additionally, the compression wave interacts with the solid boundary of the material, resulting in a tensile wave that may cause the material to spall. The impulse generated by the deposition of x-ray energy within the sample can be modeled using purely analytical methods, e.g. the Bethe, Bade, Averell, and Yost (BBAY) model. However, the blow-off process is rather complicated, and proper modeling efforts must account for material ejected by spallation, vaporization, jetting, and plasma ablation. For this reason, analytical models have an unclosed term describing the final energy of the blown-off material Ef(z). Prior modeling efforts have arbitrarily fixed this at some value or modeled it using a limiting set of thermodynamic assumptions. The work we are currently performing uses validated simulations using sophisticated photon transport, equation of state, and strength models/data to provide a fit for Ef(z) that is useful for predictive calculation of impulse. We will apply our methodology and show results for different materials and x-ray sources. This work is particularly useful for the design of experiments studying x-ray impulse generation. The present report is outlined as follows. Section 1.2 describes a series of HED experiments investigating x-ray-generated impulse in materials. Section 1.3 describes the computational approach we employ in this study, and presents validation results against the aforementioned experiments. Section 1.4 introduces analytical models for impulse generation, as well as our method for utilizing impulse from simulations to close the models. We discuss the concept of impulse-spectrum sensitivity, it’s application to uncertainty quantification, and derive a very useful analytical expression for it in 1.5. We then summarize recent progress in this project and discuss future work in section 1.6.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Pulsed High Temperature Superconducting Central Solenoid Model Coil for Plasma Current Drive and Control in High-Field Compact Commercial Fusion Power Plants (CRADA Final Report)

This ARPA-E BETHE project was aimed to design, build and test a fast-ramping HighTemperature Superconducting (HTS) Central Solenoid Model Coil (CSMC) that significantly derisks a full-size HTS Central Solenoid (CS) capable of driving and controlling the plasma current in a compact, high-field, low-cost tokamak power plant. The LBNL objectives and milestones for this project were divided into two distinct tracts: Diagnostics and Quench Simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Edward Teller and the Missing Swimming Trunks

I and my co-authors of Critical Assembly, Lilian Hoddeson, Paul Henriksen, and Catherine Westfall had the unparalleled opportunity to interview several of our wartime luminaries including Norman Ramsay, Emilio Segre, Hans Bethe, and Edward Teller. We also had the privilege of hosting each of them for lunch, usually at the Hilltop House Restaurant, a converted Army chapel directly across the street from the old LANL Archives.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

3D modeling of the Staged Z-pinch with the FLASH code

The Staged Z-pinch (SZP) fusion concept is a magneto-inertial compression scheme developed by Magneto-Inertial Fusion Technologies, Inc. (MIFTI), in which small amounts of fusion fuel are brought to fusion-relevant conditions by passing multi-million amperes strong current through a cylindrical shell of high atomic number material. One- and two-dimensional modeling performed by MIFTI with the MACH2 code, suggests that net fusion energy gain can be achieved when currents in the 10 million amperes range compress a 50%-50% mixture of deuterium and tritium gas. In this project we enhance and use the FLASH code to execute high-fidelity, simulations of various SZP configurations, a collaboration between the Flash Center for Computational Science at the University of Rochester and the Laboratory for Laser Energetics, and MIFTI. FLASH is a high-performance computing, multi-physics, radiation magnetohydrodynamic (MHD) code with extended physics capabilities, which is developed at the Flash Center. The goal of this project is to assess the shell/fuel stability of the pinch to two- and three-dimensional MHD instabilities and to utilize FLASH’s extended physics capabilities to understand how extended-MHD effects impact implosion dynamics and plasma conditions at stagnation. The project is a natural extension of an ongoing collaborative effort between MIFTI and the Flash Center through the U.S. DOE Advanced Research Projects Agency-Energy (ARPA-E) BETHE program and can provide MIFTI with simulation capabilities that are currently beyond their reach with MACH2. Ultimately, MIFTI wants FLASH to become one of their simulation workhorses for reliable, high-fidelity SZP platform design. During the project, the Flash Center team developed a suite of in one- and two-dimensional FLASH simulations to model different variants of the SZP platform, performed code-to-code comparisons with MACH2, and used the FLASH code to design and model SZP experiments like the Double Eagle experiments that MIFTI recently performed. Also, the Flash Center team developed the capabilities of FLASH to be able to do three-dimensional simulations of pulsed-power experiments with the code for the first time. Two publications from this effort are currently under review and two more are in preparation. MIFTI has also committed to the use of FLASH for future SZP simulation efforts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗