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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 307 records · Page 17

Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods

Fluorographene (FG) is a promising graphene-derived material with a large bandgap. Currently existing predictions of its fundamental gap (Δ f ) and optical gap (Δ opt ) significantly vary when compared with experiment. We provide here an ultimate benchmark of Δ f for FG by many-body GW and fixed-node diffusion Monte Carlo (FNDMC) methods. Both approaches independently arrive at Δf ≈ 7.1 ± 0.1 eV. In addition, the Bethe–Salpeter equation enabled us to determine the first exciton binding energy, Eb = 1.92 eV. We also point to the possible misinterpretation problem of the results obtained for gaps of solids by FNDMC with single-reference trial wave functions of Bloch orbitals. We argue why instead of Δ opt , in the thermodynamic limit,

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spectral density reconstruction with Chebyshev polynomials

Accurate calculations of the spectral density in a strongly correlated quantum many-body system are of fundamental importance to study its dynamics in the linear response regime. Typical examples are the calculation of inclusive and semiexclusive scattering cross sections in atomic nuclei and transport properties of nuclear and neutron star matter. Integral transform techniques play an important role in accessing the spectral density in a variety of nuclear systems. However, their accuracy is in practice limited by the need to perform a numerical inversion which is often ill-conditioned. Here, in the present work we extend a recently proposed quantum algorithm which circumvents this problem. We show how to perform controllable reconstructions of the spectral density over a finite energy resolution with rigorous error estimates. An appropriate expansion in Chebyshev polynomials allows for efficient simulations also on classical computers. We apply our idea to obtain the local density of states for graphene in a magnetic field as a proof of principle. This paves the way for future applications in nuclear and condensed matter physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Universal Properties of Weakly Bound Two-Neutron Halo Nuclei

We construct an effective field theory of a two-neutron halo nucleus in the limit where the two-neutron separation energy B and the neutron-neutron two-body virtual energy ε n are smaller than any other energy scale in the problem, but the scattering between the core and a single neutron is not fine-tuned, and the Efimov effect does not operate. The theory has one dimensionless coupling which formally runs to a Landau pole in the ultraviolet. We show that many properties of the system are universal in the double fine-tuning limit. The ratio of the mean-square matter radius and charge radius is found to be < r$^{2}_{m}$ > / < r$^{2}_{c}$ > = Af(ε n /B), where A is the mass number of the core and f is a function of the ratio ε n / B which we find explicitly. In particular, when B >> ε n , < r$^{2}_{m}$ > / < r$^{2}_{c}$ > = 2/3 A . Here, the shape of the E1 dipole strength function also depends only on the ratio ε n /B and is derived in explicit analytic form. We estimate that for the 22 C nucleus higher-order corrections to our theory are of the order of 20% or less if the two-neutron separation energy is less than 100 keV and the s-wave scattering length between a neutron and a 20 C nucleus is less than 2.8 fm.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ambiguity, invisibility, and negativity *

Abstract Many widely different problems have a common mathematical structure wherein limited knowledge leads to ambiguity that can be captured conveniently using a concept of invisibility that requires the introduction of negative values for quantities that are inherently positive. Here I analyze three examples taken from perception theory, rigid body mechanics, and quantum measurement.

Physics↗

Beyond quantum cluster theories: multiscale approaches for strongly correlated systems

The degrees of freedom that confer to strongly correlated systems their many intriguing properties also render them fairly intractable through typical perturbative treatments. For this reason, the mechanisms responsible for their technologically promising properties remain mostly elusive. Computational approaches have played a major role in efforts to fill this void. In particular, dynamical mean field theory and its cluster extension, the dynamical cluster approximation have allowed significant progress. However, despite all the insightful results of these embedding schemes, computational constraints, such as the minus sign problem in quantum Monte Carlo (QMC), and the exponential growth of the Hilbert space in exact diagonalization (ED) methods, still limit the length scale within which correlations can be treated exactly in the formalism. A recent advance aiming to overcome these difficulties is the development of multiscale many body approaches whereby this challenge is addressed by introducing an intermediate length scale between the short length scale where correlations are treated exactly using a cluster solver such QMC or ED, and the long length scale where correlations are treated in a mean field manner. At this intermediate length scale correlations can be treated perturbatively. This is the essence of multiscale many-body methods. Furthermore, we will review various implementations of these multiscale many-body approaches, the results they have produced, and the outstanding challenges that should be addressed for further advances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

From Quantum Time to Manifestly Covariant QFT: On the Need for a Quantum-Action-Based Quantization

In quantum time (QT) schemes, time is promoted to a degree of freedom, allowing Lorentz covariance to be made explicit for single particles. We ask whether this can be lifted to QFT so that Lorentz covariance becomes manifest at the Hilbert-space level, rather than being hidden as in the standard canonical formulation. We address this question by proposing a second-quantized approach in which the elementary particle is the QT particle itself, leading naturally to the notion of spacetime field algebras and of quantum action. We show, however, that a naive many-body construction runs into inconsistencies. To pinpoint their origin we introduce a classical counterpart of the second-quantized formalism, spacetime classical mechanics (SCM), and prove a no-go theorem: Dirac quantization of SCM collapses back to standard QFT and therefore hides covariance. We circumvent this problem by presenting a quantum-action-based quantization that yields a spacetime version of quantum mechanics (SQM), making covariance manifest for (interacting) QFTs. Finally, we show that this resolution is tied to a genuine spacetime generalization of the notion of a quantum state, required by causality and closely connected to recent “states over time” proposals and, in dS/CFT–motivated settings, to microscopic notions of timelike entanglement and emergent time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Upper mantle anisotropy - Evidence from free oscillations

There is a growing body of evidence that much of the upper mantle may be anisotropic to the propagation of seismic waves. The present investigation shows that a small amount of anisotropy completely changes the nature of the surface wave and normal mode problem. In particular, the apparent lack of sensitivity of many of the spheroidal modes to the compressional velocity structure is due to the degeneracy in the isotropic case. The normal mode data set appears to be adequate to resolve the five elastic constants of a transversely isotropic upper mantle. Dziewonski and Anderson (1981) have shown that these data can be fitted with anisotropy restricted to the upper 200 km of the mantle.

Anderson, D. L.↗

Many‐body response of benzene at monolayer MoS 2 : Van der Waals interactions and spectral broadening

Abstract Models of surface enhancement of molecular electronic response properties are challenging for two reasons: (a) molecule‐surface interactions require a simultaneous solution of the molecular and the surface dynamic response (a daunting task), and (b) when solving for the electronic structure of the combined molecule + surface system, it is not trivial to single out the particular physical effects responsible for enhancement. To tackle this problem, in this work, we apply a formally exact decomposition of the system's response function into subsystem contributions by using subsystem density functional theory (DFT), which grants access to dynamic polarizabilities and optical spectra. In order to access information about the interactions between the subsystems, we extend a previously developed subsystem‐based adiabatic connection fluctuation‐dissipation theorem of DFT to separate the additive from the nonadditive correlation energy and identify the nonadditive correlation as the van der Waals interactions. As an example, we choose benzene adsorbed on monolayer MoS 2 . We isolate the contributions to benzene's dynamic response arising from the interaction with the surface, and for the first time, we evaluate the enhancements to the effectiveness of C 6 coefficients as a function of benzene‐MoS 2 distance and adsorption site. We also quantify the spectral broadening of the benzene's electronic excited states due to their interaction with the surface. We find that the broadening has a similar decay law with the molecule‐surface distance as the leading van der Waals interactions (ie, R −6 ) and that the surface enhancement of dispersion interactions between benzene molecules is less than 5% but is still large enough (0.5 kcal/mol) to likely play a role in the prediction of interface morphologies.

Umerbekova, Alina↗

Uncertainty-quantification-enabled inversion of nuclear responses

Nuclear quantum many-body methods rely on integral transform techniques to infer properties of electroweak response functions from ground-state expectation values. Retrieving the energy dependence of these responses is highly nontrivial, especially for quantum Monte Carlo methods, as it requires inverting the Laplace transform, a notoriously ill-posed problem. Here, in this work, we propose an artificial neural network architecture suitable for accurate response function reconstruction with precise estimation of the uncertainty of the inversion. We demonstrate the capabilities of this new architecture benchmarking it against maximum entropy and previously developed neural network methods designed for a similar task, paying particular attention to its robustness noise in the Euclidean

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Summary of Flutter Experiences as a Guide to the Preliminary Design of Lifting Surfaces on Missiles

Presented is a limited review of some experiences in flight testing of missiles and of wing flutter investigations that may be of interest in missile design. Several types of flutter of concern in missile studies are briefly described. Crude criteria are presented for two of the most common types of flutter to permit a rapid estimate to be made of the probability of the occurrence of flutter. Many of the details of the flutter problem have been omitted, and only the broader elements have been retained so as to give the designer an overall view of the subject.

VIBRATION AND FLUTTER - BODIES↗

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method’s inherent stochastic nature. Here, this study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water–methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes—highlighting the maturity and robustness of the method as a tool for open and reliable computational science.

Della Pia, Flaviano [Univ. of Cambridge (United Ki↗

The LATDYN user's manual

The LATDYN User's Manual presents the capabilities and instructions for the LATDYN (Large Angle Transient DYNamics) computer program. The LATDYN program is a tool for analyzing the controlled or uncontrolled dynamic transient behavior of interconnected deformable multi-body systems which can undergo large angular motions of each body relative other bodies. The program accommodates large structural deformation as well as large rigid body rotations and is applicable, but not limited to, the following areas: (1) development of large flexible space structures; (2) slewing of large space structure components; (3) mechanisms with rigid or elastic components; and (4) robotic manipulations of beam members. Presently the program is limited to two dimensional problems, but in many cases, three dimensional problems can be exactly or approximately reduced to two dimensions. The program uses convected finite elements to affect the large angular motions involved in the analysis. General geometry is permitted. Detailed user input and output specifications are provided and discussed with example runstreams. To date, LATDYN has been configured for CDC/NOS and DEC VAX/VMS machines. All coding is in ANSII-77 FORTRAN. Detailed instructions regarding interfaces with particular computer operating systems and file structures are provided.

Housner, J. M.↗

A finite-element alternating method for two-dimensional Mode-1 crack configurations

A finite-element alternating method is presented for 2-D Mode-1 crack problems. An analytical solution for an arbitrary polynomial normal pressure distribution applied to the crack faces is obtained and used as the basic solution in the method. The method is applied to several crack problems to study its efficiency and the results are compared to accurate stress-intensity factor solutions in the literature. The method gave reasonably accurate stress-intensity factors and crack opening displacements with minimal computing effort. Because the method must model only the uncracked body, finite-element models with many degrees of freedom are not warranted and therefore, the method has been implemented on personal computers.

Raju, I. S.↗

A finite-element alternating method for two dimensional mode I crack configurations

A finite-element alternating method is presented for two-dimensional Mode-1 crack problems. An analytical solution for an arbitrary polynomial normal pressure distribution applied to the crack faces is obtained and used as the basic solution in the method. The method is applied to several crack problems to study its efficiency and the results are compared to accurate stress-intensity factor solutions in the literature. The method gave reasonably accurate stress-intensity factors and crack opening displacements with minimal computing effort. Because the method must model only the uncracked body, finite-element models with many degrees of freedom are not warranted and therefore, the method has been implemented on personal computers.

Raju, I. S.↗

Using Radioiodine Speciation to Address Environmental Remediation and Waste Stream Sequestration Problems at the Fukushima Daiichi Nuclear Power Plant and a DOE Site

Iodine-129 ( 129 I), with a half-life of half-life of 16 million years, is commonly considered the single greatest risk driver in high-level and low-level nuclear repositories. This risk stems from several basic properties of 129 I, and under many geochemical conditions, it can move as an anion at nearly the rate of water through the subsurface environment. 129 I is also extremely radiologically toxic because over 90% of body burden accumulates in the thyroid, which weighs only about 14g in an adult. There is also a large worldwide inventory of radioiodine as a result of its high fission yield and this inventory is rapidly increasing as a result of nuclear energy production. Radioiodine is produced at a rate of 40 GBq (1 Ci) per gigawatt of electricity produced by nuclear power. To illustrate how the properties of 129 I magnify its risk, 129 I accounts for only 0.00002% of the radiation released from the Savannah River Site in Aiken, South Carolina, but contributes 13% of the population dose, a six orders of magnitude magnification of risk with respect to its radioactivity. The currently favored solid phase for LLW immobilization is cement, while HLW immobilization is the incorporation of waste into glass (vitrification). However, so far, the incorporation into cement and subsequent leaching of only iodide has been seriously investigated. The major problem with this approach is that it ignores the complex speciation of iodine, i.e., it ignores iodate and organo-iodine which have different chemistries. Most of the past research was devoted to the mechanism of iodide uptake in cement hydrate phases that is sorption and/or incorporation. Very few data exist on iodate and organo-iodine incorporation in cement, even though large quantities of liquid waste containing also radioiodine have already been solidified in cement Iodine-129 from low-level waste is commonly disposed of in cementitious materials. Grout, a dense cementitious fluid, mixed with a reducing slag, is often used to immobilize radionuclides. However, the reducing environment might not be conducive to immobilize iodine. For example, the silver based immobilization technologies (e.g., AgCl, Ag-impregnated granular activated carbon, Ag-mordenite) remove iodine from the aqueous phase by promoting the formation of Ag-iodide precipitates. The solubility of AgI is eight orders of magnitude lower than it is for AgIO 3 . Similarly, coprecipitation of iodine into calcium carbonate phases occurs only with IO 3 - and not with I - and org-I. If one would want to immobilize iodine more effectively, different engineering approaches would need to be used to promote binding of I - , IO 3 - , or organo-I. Using laboratory experiments with grout, slag, and silver-based adsorbents, and GC-MS and I K-edge XANES and EXAFS and C K-edge XANES spectroscopy for identifying iodine speciation, the major problems with these methods have been identified as focused too much on just one of the iodine species for immobilization, while others, especially organo-I, remained mobile. Finally, we established that most of the adsorbents that are used contain sufficient amounts of organic matter to create organo-I . It is anticipated that increased attention directed at understanding and quantifying the speciation of radioiodine, as opposed to simply total radioiodine, will lead to improved remediation results to be used for long-term radioiodine disposal in cementitious waste forms.

129-Iodine↗

Adjoint-Based, Three-Dimensional Error Prediction and Grid Adaptation

Engineering computational fluid dynamics (CFD) analysis and design applications focus on output functions (e.g., lift, drag). Errors in these output functions are generally unknown and conservatively accurate solutions may be computed. Computable error estimates can offer the possibility to minimize computational work for a prescribed error tolerance. Such an estimate can be computed by solving the flow equations and the linear adjoint problem for the functional of interest. The computational mesh can be modified to minimize the uncertainty of a computed error estimate. This robust mesh-adaptation procedure automatically terminates when the simulation is within a user specified error tolerance. This procedure for estimating and adapting to error in a functional is demonstrated for three-dimensional Euler problems. An adaptive mesh procedure that links to a Computer Aided Design (CAD) surface representation is demonstrated for wing, wing-body, and extruded high lift airfoil configurations. The error estimation and adaptation procedure yielded corrected functions that are as accurate as functions calculated on uniformly refined grids with ten times as many grid points.

Park, Michael A.↗

Centaur: A Mobile Dexterous Humanoid for Surface Operations

Future human and robotic planetary expeditions could benefit greatly from expanded Extra-Vehicular Activity (EVA) capabilities supporting a broad range of multiple, concurrent surface operations. Risky, expensive and complex, conventional EVAs are restricted in both duration and scope by consumables and available manpower, creating a resource management problem. A mobile, highly dexterous Extra-Vehicular Robotic (EVR) system called Centaur is proposed to cost-effectively augment human astronauts on surface excursions. The Centaur design combines a highly capable wheeled mobility platform with an anthropomorphic upper body mounted on a three degree-of-freedom waist. Able to use many ordinary handheld tools, the robot could conserve EVA hours by relieving humans of many routine inspection and maintenance chores and assisting them in more complex tasks, such as repairing other robots. As an astronaut surrogate, Centaur could take risks unacceptable to humans, respond more quickly to EVA emergencies and work much longer shifts. Though originally conceived as a system for planetary surface exploration, the Centaur concept could easily be adapted for terrestrial military applications such as de-Gig, surveillance and other hazardous duties.

Rehnmark, Fredrik↗

Accuracy Guarantees and Quantum Advantage in Analog Open Quantum Simulation with and without Noise

Many-body open quantum systems, described by Lindbladian master equations, are a rich class of physical models that display complex equilibrium and out-of-equilibrium phenomena which remain to be understood. In this paper, we theoretically analyze noisy analog quantum simulation of geometrically local open quantum systems and provide evidence that this problem both is hard to simulate on classical computers and could be approximately solved on near-term quantum devices. First, given a noiseless quantum simulator, we show that the dynamics of local observables and the fixed-point expectation values of rapidly mixing local observables in geometrically local Lindbladians can be obtained to a precision of ϵ in time that is poly ( ϵ − 1 ) and uniform in system size. Furthermore, we establish that the quantum simulator would provide a superpolynomial advantage, in run-time scaling with respect to the target precision and either the evolution time (when simulating dynamics) or the Lindbladian’s decay rate (when simulating fixed points), over any classical algorithm for these problems, assuming BQP ≠ BPP . We then consider the presence of noise in the quantum simulator in the form of additional geometrically local Lindbladian terms. We show that the simulation tasks considered in this paper are stable to errors; i.e., they can be solved to a noise-limited, but system-size independent, precision. Finally, we establish that, assuming BQP ≠ BPP , there are stable geometrically local Lindbladian simulation problems such that, as the noise rate on the simulator is reduced, classical algorithms must take time superpolynomially longer in the inverse noise rate to attain the same precision as the analog quantum simulator. Published by the American Physical Society 2025

Kashyap, Vikram (ORCID:0000000208195207)↗