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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Simultaneous Measurements of Noncommuting Observables: Positive Transformations and Instrumental Lie Groups

We formulate a general program for describing and analyzing continuous, differential weak, simultaneous measurements of noncommuting observables, which focuses on describing the measuring instrument autonomously, without states. The Kraus operators of such measuring processes are time-ordered products of fundamental differential positive transformations, which generate nonunitary transformation groups that we call instrumental Lie groups. The temporal evolution of the instrument is equivalent to the diffusion of a Kraus-operator distribution function, defined relative to the invariant measure of the instrumental Lie group. This diffusion can be analyzed using Wiener path integration, stochastic differential equations, or a Fokker-Planck-Kolmogorov equation. This way of considering instrument evolution we call the Instrument Manifold Program. We relate the Instrument Manifold Program to state-based stochastic master equations. We then explain how the Instrument Manifold Program can be used to describe instrument evolution in terms of a universal cover that we call the universal instrumental Lie group, which is independent not just of states, but also of Hilbert space. The universal instrument is generically infinite dimensional, in which case the instrument’s evolution is chaotic. Special simultaneous measurements have a finite-dimensional universal instrument, in which case the instrument is considered principal, and it can be analyzed within the differential geometry of the universal instrumental Lie group. Principal instruments belong at the foundation of quantum mechanics. We consider the three most fundamental examples: measurement of a single observable, position and momentum, and the three components of angular momentum. As these measurements are performed continuously, they converge to strong simultaneous measurements. For a single observable, this results in the standard decay of coherence between inequivalent irreducible representations. For the latter two cases, it leads to a collapse within each irreducible representation onto the classical or spherical phase space, with the phase space located at the boundary of these instrumental Lie groups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

14 MeV DT Neutron Test Facility at the Sandia Ion Beam Laboratory

A recently completed LDRD project has provided a new facility at Sandia for testing effects of energetic neutrons on electronic components. 14 MeV neutrons are produced with a deuterium ion beam onto a thin-film tritide target. The goal of the project was to increase the neutron fluence to levels needed for radiation effects testing and qualification. This goal was achieved through two technical advances. First, a new multi-layer target concept was developed to reduce the rate of tritium loss from the target by isotope exchange, thereby reducing tritium usage and increasing target lifetime. The second advance was the construction of a new test chamber designed to maximize neutron flux at test locations. Together, these increased the available neutron fluence by several orders of magnitude. This new capability is being used in tests for Sandia nuclear weapon programs, evaluation of commercial parts such as highly-scaled CMOS SRAM lCs, and tests of new devices under development at Sandia such as lll-V HBTs, gallium nitride high-voltage diodes, and for fundamental studies of physical mechanisms of device failure.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Fusing 4D coded thermoacoustic, electromagnetic, and acoustic/seismic wavefields for subsurface characterization and imaging of fluid flow in porous media

This research program aims to address critical challenges in subsurface exploration and monitoring of anthropogenic CO 2 storage by advancing quantitative dynamic sensing and imaging technologies. Two primary applications—petrophysical assessment of hydrocarbon reservoirs (C1) and CO 2 storage monitoring (C2)—require significant innovation to overcome three barriers (B1-B3). These barriers include the need for enhanced understanding of interactions between physical wave fields (thermoacoustic, electromagnetic, acoustic/seismic, and X-ray) with fluid-filled porous media, the development of multi-sensor data fusion for real-time imaging, and upscaling microscopic quantum effects for macroscopic observations. The project’s objective was to establish a unified 4D coded sensing and imaging approach, integrating EM, AC/S, and TA fields for multi-scale and multi-physics material characterization and subsurface imaging.

58 GEOSCIENCES↗

NASA NTRS1984

An abrasion-ablation model description of galactic heavy-ion fragmentation

The fragmentation of high-energy galactic heavy ions by nuclear interactions with arbitrary target nuclei is described within the context of a simple abrasion-ablation fragmentation model. The abrasion part of the theory utilizes a quantum-mechanical formalism based upon an optical model potential approximation to the exact nucleus-nucleus multiple-scattering series. Nuclear charge distributions of the excited prefragments are calculated using either a hypergeometric distribution or a method based upon the zero-point oscillations of the giant dipole resonance. The excitation energy of the prefragment is estimated from the geometric clean-cut abrasion-ablation model. The decay probabilities for the various particle emission channels, in the ablation stage of the fragmentation, are obtained from the EVAP-4 Monte Carlo computer program. Elemental production cross sections for 1.88-GeV/nucleon iron colliding with carbon, silver, and lead targets are calculated and compared with experimental data and with the predictions from the semiempirical relations of Silberberg and Tsao.

Townsend, L. W.↗

DOE OSTI2020

NLOX, a one-loop provider for Standard Model processes

NLOX is a computer program for calculations in high-energy particle physics. It provides fully renormalized scattering matrix elements in the Standard Model of particle physics, up to one-loop accuracy for all possible coupling-power combinations in the strong and electroweak couplings, and for processes with up to six external particles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Basic Energy Sciences Program Update

This brochure describes updates to the BES program in FY 2019, including new awards, strategic planning activities, and recognition of BES Principal Investigators. It also describes select research highlights from the three divisions in BES.

14 SOLAR ENERGY↗

NASA NTRS2001

A Radiation-Tolerant, Low-Power Non-Volatile Memory Based on Silicon Nanocrystal Quantum Dots

Nanocrystal nonvolatile floating-gate memories are a good candidate for space applications - initial results suggest they are fast, more reliable and consume less power than conventional floating gate memories. In the nanocrystal based NVM device, charge is not stored on a continuous polysilicon layer (so-called floating gate), but instead on a layer of discrete nanocrystals. Charge injection and storage in dense arrays of silicon nanocrystals in SiO2 is a critical aspect of the performance of potential nanocrystal flash memory structures. The ultimate goal for this class of devices is few- or single-electron storage in a small number of nanocrystal elements. In addition, the nanocrystal layer fabrication technique should be simple, 8-inch wafer compatible and well controlled in program/erase threshold voltage swing was seen during 100,000 program and erase cycles. Additional near-term goals for this project include extensive testing for radiation hardness and the development of artificial layered tunnel barrier heterostructures which have the potential for large speed enhancements for read/write of nanocrystal memory elements, compared with conventional flash devices. Additional information is contained in the original extended abstract.

Bell, L. D.↗

DOE OSTI2021

Juqbox.jl

The Juqbox.jl package implements functionality for solving the quantum optimal control problem for realizing logical gates in closed quantum systems. The dynamics of the quantum system is modeled by Schroedinger's equation, which takes to form of a linear system of ordinary differential equations (ODE). Juqbox.jl solves this ODE by numerical time stepping and applies a gradient-based optimization technique to determine control pulses for driving an initial state to a final state, according to the desired logical gate transformation. To evaluate the gradient, Juqbox.jl applies the ``first discretize, then optimize'' approach based on a discrete adjoint time stepping technique. The actual optimization is performed by the open source Ipopt libaray. Juqbox.jl is written in the Julia programming language which, among many other features, provides a convenient interface to the Ipopt library.

PETERSSON, NILSA.↗

DOE OSTI2020

Bootstrap bounds on closed Einstein manifolds

A compact Riemannian manifold is associated with geometric data given by the eigenvalues of various Laplacian operators on the manifold and the triple overlap integrals of the corresponding eigenmodes. This geometric data must satisfy certain consistency conditions that follow from associativity and the completeness of eigenmodes. We show that it is possible to obtain nontrivial bounds on the geometric data of closed Einstein manifolds by using semidefinite programming to study these consistency conditions, in analogy to the conformal bootstrap bounds on conformal field theories. These bootstrap bounds translate to constraints on the tree-level masses and cubic couplings of Kaluza-Klein modes in theories with compact extra dimensions. We show that in some cases the bounds are saturated by known manifolds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Topological Link Models of Multipartite Entanglement

We introduce a novel model of multipartite entanglement based on topological links, generalizing the graph/hypergraph entropy cone program. We demonstrate that there exist link representations of entropy vectors which provably cannot be represented by graphs or hypergraphs. Furthermore, we show that the contraction map proof method generalizes to the topological setting, though now requiring oracular solutions to well-known but difficult problems in knot theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Investigating Quantum Materials with Half-Polarized Diffraction and magnetic PDF analysis at the HB-2A Neutron Powder Diffractometer

Local magnetic ordering and anisotropy is often central to the emergent behavior and subsequent functional properties in quantum materials and beyond. Neutron powder diffraction provides a straightforward yet extremely powerful technique for quantitative measurements of microscopic magnetic properties. The HB-2A powder diffractometer located at the High Flux Isotope Reactor in ORNL is traditionally utilized for long-range magnetic structure determination. Recently these capabilities have been extended to include methods aimed at accessing local magnetism: Half- polarized neutron powder diffraction (pNPD) and magnetic pair distribution function (mPDF) analysis. These two distinct techniques are possible on HB-2A due to the versatility of the instrument’s reciprocal space coverage, resolution and novel ultra-low temperature multi-sample changers that operate down to dilution refrigerator temperatures. This provides unique capabilities not found on any powder diffraction instrument and is particularly well suited to investigations of magnetic quantum materials. The development and implementation of these techniques will be discussed with a series of science case examples ranging from geometric frustrated magnets to magnetic metal-organic frameworks. Data reduction and analysis tools will be presented that enable the extraction of the local site susceptibility tensor and local spin-spin correlations in real space. Finally, potential combinations of these techniques in the form of half-polarized magnetic pair distribution function (pmPDF) analysis will be considered. Looking forward, HB-2A is undergoing a detector upgrade that will be in the user program by 2026. This will offer an order of magnitude increase in count rates to further aid the development of these often low signal measurements and provide new scientific capabilities.

Neutron Scattering↗

DOE OSTI2021

$\mathrm{A}$ $\mathrm{CFT}$ distance conjecture

We formulate a series of conjectures relating the geometry of conformal manifolds to the spectrum of local operators in conformal field theories in d > 2 spacetime dimensions. We focus on conformal manifolds with limiting points at infinite distance with respect to the Zamolodchikov metric. Our central conjecture is that all theories at infinite distance possess an emergent higher-spin symmetry, generated by an infinite tower of currents whose anomalous dimensions vanish exponentially in the distance. Stated geometrically, the diameter of a non-compact conformal manifold must diverge logarithmically in the higher-spin gap. In the holographic context our conjectures are related to the Distance Conjecture in the swampland program. Interpreted gravitationally, they imply that approaching infinite distance in moduli space at fixed AdS radius, a tower of higher-spin fields becomes massless at an exponential rate that is bounded from below in Planck units. We discuss further implications for conformal manifolds of superconformal field theories in three and four dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Hot Carrier Dynamics in Low-Dimensional Systems

This program aimed on a fundamental level to understand the nature of hot carrier transport and thermalization in both hybrid metal halide perovskites and type-II inorganic semiconductors; as well as, to assess the role of confinement, electron phonon interactions, and the dynamic nature of these systems under external perturbations.

14 SOLAR ENERGY↗

DOE OSTI2025

Experimental search for the chiral magnetic effect in relativistic heavy-ion collisions: A perspective

The chiral magnetic effect (CME) refers to generation of the electric current along a magnetic field in a chirally imbalanced system of quarks. The latter is predicted by quantum chromodynamics to arise from quark interaction with nontrivial topological fluctuations of the vacuum gluonic field. The CME has been actively searched for in relativistic heavy-ion collisions, where such gluonic field fluctuations and a strong magnetic field are believed to be present. The CME-sensitive observables are unfortunately subject to a possibly large non-CME background, and firm conclusions on a CME observation have not yet been reached. In this perspective, we review the experimental status and progress in the CME search, from the initial measurements more than a decade ago to the dedicated program of isobar collisions in 2018 and the release of the isobar blind analysis result in 2022 to intriguing hints of a possible CME signal in Au + Au collisions, and discuss future prospects of a potential CME discovery in the anticipated high-statistic Au + Au collision data at the Relativistic Heavy-Ion Collider by 2025. We hope such a perspective will help sharpening our focus on the fundamental physics of the CME and steer its experimental search.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

tapir: A tool for topologies, amplitudes, partial fraction decomposition and input for reductions

The demand for precision predictions in the field of high energy physics has dramatically increased over recent years. Experiments conducted at the LHC, as well as precision measurements at the intensity frontier such as Belle II require equally precise theoretical predictions to make full use of the acquired data. To match the experimental precision, second-, third- and, for certain quantities, even higher-order calculations in perturbative quantum field theory are required. To facilitate such calculations, computer software automating as many steps as possible is required. Yet, each calculation poses different challenges and thus, a high level of configurability is required. In this context we present tapir: a tool for identification, manipulation and minimization of Feynman integral families. It is designed to integrate in toolchains based on the computer algebra system FORM, the use of which is common practice in the field. tapir can be used to reduce the complexity of multi-loop problems with cut-filters, topology mapping, partial fraction decomposition and alike. Program Title:tapir CPC Library link to program files:https://doi.org/10.17632/ptc9t46xyn.1 Developer's repository link:https://gitlab.com/tapir-devs/tapir Licensing provisions: GPLv3 Programming language:python 3, C++ Nature of problem: Multi-loop computations require the automatization of a large number of different tasks related to Feynman integral topologies. Among them are the identification and minimization of integral topologies, partial fraction decomposition of topologies in the case of linearly dependent propagators as well as mapping scalar products of loop momenta to scalar functions. Solution method: The minimization of topologies is performed by comparison of their respective Nickel indices [1], even further minimization utilizes Pak's algorithm [2]. To efficiently map scalar products of loop momenta to scalar functions FORM [3] code is generated. Additional comments including restrictions and unusual features: Minimization based on Pak's algorithm slows down for many lines and scales. A coarser minimization using the Nickel indices, however, is still possible. [1]B. Nickel, D. Meiron, G.A.J. Baker, Compilation of 2-pt and 4-pt graphs for continuous spin model, Report, University of Guelph, 1977.[2]A. Pak, J. Phys. Conf. Ser. 368 (2012) 012049, https://doi.org/10.1088/1742-6596/368/1/012049, arXiv:1111.0868.[3]B. Ruijl, T. Ueda, J. Vermaseren, FORM version 4.2, arXiv:1707.06453, 7 2017.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Influence of Domain Size and Support Composition on the Reducibility of SiO 2 and TiO 2 Supported Tungsten Oxide Clusters

Supported tungsten oxides are widely used in a variety of catalytic reactions. Depending on the support, the cluster size, oxidation state, reducibility and speciation of the tungsten oxides can widely differ. When promoted with a platinum group metal, the resulting spillover of hydrogen may facilitate the reduction of supported tungsten oxide species, depending on the support. High resolution scanning transmission electron microscopy imaging showed nanometer scale WO x clusters were synthesized on SiO 2 whereas highly dispersed species were formed on TiO 2 . Results from H 2 -temperature-programmed reduction showed the presence of Pd lowered the initial reduction temperature of SiO 2 -supported WO x species but interestingly did not affect that of TiO 2 -supported WO x . X-ray photoelectron and absorption spectroscopies showed the W atoms in SiO 2 -supported WO x species reduce from a +6 oxidation state to primarily +5 after thermal treatment in 5% H 2 , while the fraction of W in the +5 oxidation state was relatively unaffected by reduction treatment of TiO 2 -supported WO x . The unusual behavior of TiO 2 -supported WO x was explained by quantum chemical calculations that reveal the lack of change in the oxidation state of W is attributed to charge delocalization on the surface atoms of the titania support, which does not occur on silica. Moreover, modeling results at <600 K in the presence of H 2 suggest the formation of Brønsted acid sites, and the absence of Lewis acid sites, on larger aggregates of WO x on silica and all cluster sizes on titania. These results provide experimental and theoretical insights into the nature of supported tungsten oxide clusters under conditions relevant to various catalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Fission with Exotic Nuclei (Full Technical Report)

Despite its importance for stockpile stewardship or nuclear forensics, data on fission is fragmentary: most experiments have only been performed on stable actinide nuclei and are often incomplete, and theoretical simulations often contain many parameters hard to constrain, which results in large uncertainties. Consequently, nuclear libraries have large gaps for important isotopes. The goal of this project was to prepare to take advantage of the unprecedented yields of radioactive isotopes at the upcoming DOE Facility for Rare Ion Beams and to leverage recent progress in the field of machine learning to develop a comprehensive program of fission studies that could address some of the most pressing problems in nuclear fission over the next several decades. Our project leveraged synergies between experimental nuclear physics, nuclear theory, and data science expertise at LLNL. On the experimental front, our main objective was to develop in-house expertise for inverse kinematics reactions with relativistic beams as well as to field and test new detectors to perform correlated measurements of fission properties. On the theoretical side, the objective was to develop a novel, high-fidelity and scalable approach of fissionfragment calculations based on emulating computationally expensive, quantum-mechanical calculations of nuclear properties with deep neural networks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗