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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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DOE OSTI2023

Path integral suppression of badly behaved causal sets

Abstract Causal set theory is a discrete model of spacetime that retains a notion of causal structure. We understand how to construct causal sets that approximate a given spacetime, but most causal sets are not at all manifold-like, and must be dynamically excluded if something like our Universe is to emerge from the theory. Here we show that the most common of these ‘bad’ causal sets, the Kleitman–Rothschild orders, are strongly suppressed in the gravitational path integral, and we provide evidence that a large class of other ‘bad’ causal sets are similarly suppressed. It thus becomes plausible that continuum behavior could emerge naturally from causal set quantum theory.

Astronomy & Astrophysics↗
DOE OSTI2022

A spectroscopic, structural, and computational study of Ag–oxo interactions in Ag + /UO 2 2+ complexes

For this work, twelve novel Ag + /UO 2 2+ heterometallic complexes have been prepared and characterized via structural, spectroscopic, and computational methods to probe the effects of Ag–oxo interactions on bonding and photophysical properties of the uranyl cation. Structural characterization reveals Ag–oxo interaction distances ranging from 2.475(3) Å to 4.287(4) Å. These interactions were probed using luminescence and Raman spectroscopy which displayed little effect on the luminescence intensity and the energy of the Raman active U═O symmetric stretch peak as compared to previously reported Pb–oxo interactions. Computational efforts via density functional theory-based natural bond orbital analysis revealed that the highest stabilization energy associated with the Ag–oxo interaction had a value of only 11.03 kcal mol –1 and that all other energy values fell at 7.05 kcal mol –1 or below indicating weaker interactions relative to those previously reported for Pb 2+ /UO 2 2+ heterometallic compounds. In contrast, quantum theory of atoms in molecules analysis of bond critical point electron density values indicated higher electron density in Ag–oxo interactions as compared to Pb–oxo interactions which suggests more covalent character with the Ag + . Overall, this data indicates that Ag + has a less significant effect on UO 2 2+ bonding and photophysical properties as compared to other Pb 2+ , likely due to the high polarizability of the cation.

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

Strongly coupled $\mathrm{QFT}$ dynamics via $\mathrm{TQFT}$ coupling

We consider a class of quantum field theories and quantum mechanics, which we couple to $\mathbb{Z}$ N topological QFTs, in order to classify non-perturbative effects in the original theory. The $\mathbb{Z}$ N TQFT structure arises naturally from turning on a classical background field for a $\mathbb{Z}$ N 0- or 1-form global symmetry. In SU(N) Yang-Mills theory coupled to $\mathbb{Z}$ N TQFT, the non-perturbative expansion parameter is exp[-S I /N] = exp[-8π 2 /g 2 N] both in the semi-classical weak coupling domain and strong coupling domain, corresponding to a fractional topological charge configurations. To classify the non-perturbative effects in original SU(N) theory, we must use PSU(N) bundle and lift configurations (critical points at infinity) for which there is no obstruction back to SU(N). These provide a refinement of instanton sums: integer topological charge, but crucially fractional action configurations contribute, providing a TQFT protected generalization of resurgent semi-classical expansion to strong coupling. Monopole-instantons (or fractional instantons) on T 3 x $S^1_L$ can be interpreted as tunneling events in the ’t Hooft flux background in the PSU(N) bundle. The construction provides a new perspective to the strong coupling regime of QFTs and resolves a number of old standing issues, especially, fixes the conflicts between the large-N and instanton analysis. We derive the mass gap at θ = 0 and gaplessness at θ = π in $\mathbb{CP}$ 1 model, and mass gap for arbitrary θ in $\mathbb{CP}$ N-1 , N ≥ 3 on $\mathbb{R}$ 2 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Holographic probes of inner horizons

We study the inner horizons of rotating and charged black holes in anti-de Sitter space. These black holes have a classical analytic extension through the inner horizon to additional asymptotic regions. If this extension survives in the quantum theory, it requires particular analytic properties in a dual CFT, which give a prescription for calculating correlation functions for operators placed on any asymptotic boundary of the maximally extended spacetime. We show that for charged black holes in three or greater dimensions, and rotating black holes in four or greater dimensions, these analytic properties are inconsistent in the dual CFT, implying the absence of an analytic extension for quantum fields past the inner horizon. Thus, we find that strong cosmic censorship holds for all AdS black holes except rotating BTZ. To further study the latter case, we insert classical perturbations near the boundary at late times, producing shockwaves traveling along the inner horizon. We holographically compute CFT correlators in this background that probe a high energy scattering process near the inner horizon and argue that the shockwave does not destabilize the inner horizon violently enough to prevent signaling between different asymptotic regions of the Penrose diagram. This provides evidence that the rotating BTZ black hole does violate the strong cosmic censorship conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Can We Detect the Quantum Nature of Weak Gravitational Fields?

A theoretical framework for the quantization of gravity has been an elusive Holy Grail since the birth of quantum theory and general relativity. While generations of scientists have attempted to find solutions to this deep riddle, an alternative path built upon the idea that experimental evidence could determine whether gravity is quantized has been decades in the making. The possibility of an experimental answer to the question of the quantization of gravity is of renewed interest in the era of gravitational wave detectors. We review and investigate an important subset of phenomenological quantum gravity, detecting quantum signatures of weak gravitational fields in table-top experiments and interferometers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Continuous-Variable Quantum State Designs: Theory and Applications

We generalize the notion of quantum state designs to infinite-dimensional spaces. We first prove that, under the definition of continuous-variable (CV) state t -designs from [Blume-Kohout , ], no state designs exist for t ≥ 2 . Similarly, we prove that no CV unitary t -designs exist for t ≥ 2 . We propose an alternative definition for CV state designs, which we call rigged t -designs, and provide explicit constructions for t = 2 . As an application of rigged designs, we develop a design-based shadow-tomography protocol for CV states. Using energy-constrained versions of rigged designs, we define an average fidelity for CV quantum channels and relate this fidelity to the CV entanglement fidelity. As an additional result of independent interest, we establish a connection between torus 2-designs and complete sets of mutually unbiased bases. Published by the American Physical Society 2024

Physics↗
DOE OSTI2022

The central dogma and cosmological horizons

The central dogma of black hole physics – which says that from the outside a black hole can be described in terms of a quantum system with exp(Area/4G N ) states evolving unitarily – has recently been supported by computations indicating that the interior of the black hole is encoded in the Hawking radiation of the exterior. In this paper, we probe whether such a dogma for cosmological horizons has any support from similar computations. The fact that the de Sitter bifurcation surface is a minimax surface (instead of a maximin surface) causes problems with this interpretation when trying to import calculations analogous to the AdS case. This suggests anchoring extremal surfaces to the horizon itself, where we formulate a two-sided extremization prescription and find answers consistent with general expectations for a quantum theory of de Sitter space: vanishing total entropy, an entropy of A/4G N when restricting to a single static patch, an entropy of a subregion of the horizon which grows as the region size grows until an island-like transition at half the horizon size when the entanglement wedge becomes the entire static patch interior, and a de Sitter version of the Hartman-Maldacena transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Spectroscopic and Computational Studies of Spin-Orbit Coupling of Lanthanide Oxides

Spin-orbit (SO) coupling makes it possible for spin forbidden transitions or reactions within non-relativistic quantum theory feasible. Thus, quantification of such interactions has important implications in photophysics and chemical catalysis. This work aims to quantify SO interactions using lanthanide (Ln) oxides as target molecular systems. Through these systems, we examine the impact on the SO coupling by electron configurations and 4f orbital occupancies of Ln elements and sizes of the metal oxides. By examining these factors, we explore how SO coupling is affected by the number of Ln 4f electrons for a given size of molecules and if the Ln 4f orbitals remain atomic in nature in these small clusters. Ln oxides are produced in laser ablation molecular beams, identified with time-of-fight mass spectrometry, and characterized with laser spectroscopy and relativistic quantum chemical computations. Spectroscopic measurements include mass-analyzed threshold ionization (MATI), zero electron kinetic energy, and slow electron velocity-map imaging spectroscopies. Relativistic computations treat scalar relativistic corrections, electron correlations, and SO interactions. The main results are SO terms and energies of the neutral molecules and singly charged cations, ionization energies of the neutral species, metal-metal and metal-oxygen vibrational frequencies of the ions and, in some cases, neutrals as well, and charge effects on the bonding and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

New Dimensions in the Theory of Excited States and X-ray Spectra (Final Report)

This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Precision Computations in Strongly Coupled Conformal Field Theories (Final Technical Report)

Conformal Field Theories (CFTs) are quantum field theories that are invariant under the conformal symmetry group (which includes translations and rotations, but also local rescalings of spacetime). They are building blocks of general quantum field theories, and appear in many areas of physics, including statistical physics, condensed matter physics, particle physics, and quantum gravity. Because of their extra symmetries, the mathematical structure of CFTs is tightly constrained, and this leads to the idea of the ``conformal bootstrap," which is to use these mathematical structures to constrain, and in some cases determine, CFT observables. A new numerical implementation of the conformal bootstrap idea appeared in 2008 with the work of Rattazzi, Rychkov, Tonni, and Vichi. Their observation was that certain bootstrap constraints (conformal symmetry and unitarity) could be combined to yield a convex optimization problem that constraints CFT data. By solving this convex optimization problem on a computer, one could obtain bounds on observables like critical exponents and operator product expansion (OPE) coefficients. Over the course of this award, the PI has improved numerical bootstrap techniques by optimizing known algorithms and finding new ones for performing the required convex optimization computations. The PI has applied these techniques to compute high-precision observables in several important strongly-coupled systems. The PI has also explored both analytical and numerical bootstrap methods for constraining the space of low energy effective field theories of quantum gravity, and developed new analytical techniques for CFT and QFT more broadly.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Advances in machine-learning-based sampling motivated by lattice quantum chromodynamics

Sampling from known probability distributions is a ubiquitous task in computational science, underlying calculations in domains from linguistics to biology and physics. Generative machine-learning (ML) models have emerged as a promising tool in this space, building on the success of this approach in applications such as image, text, and audio generation. Often, however, generative tasks in scientific domains have unique structures and features—such as complex symmetries and the requirement of exactness guarantees—that present both challenges and opportunities for ML. This Perspective outlines the advances in ML-based sampling motivated by lattice quantum field theory, in particular for the theory of quantum chromodynamics. Enabling calculations of the structure and interactions of matter from our most fundamental understanding of particle physics, lattice quantum chromodynamics is one of the main consumers of open-science supercomputing worldwide. Here, the design of ML algorithms for this application faces profound challenges, including the necessity of scaling custom ML architectures to the largest supercomputers, but also promises immense benefits, and is spurring a wave of development in ML-based sampling more broadly. In lattice field theory, if this approach can realize its early promise it will be a transformative step towards first-principles physics calculations in particle, nuclear and condensed matter physics that are intractable with traditional approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Improved semiclassical model for real-time evaporation of matrix black holes

In this paper, we study real-time classical matrix mechanics of a simplified 2 × 2 matrix model inspired by the black hole evaporation problem. This is a step towards making a quantitative model of real-time evaporation of a black hole, which is realized as a bound state of D0-branes in string theory. The model we study is the reduction of Yang–Mills in 2 + 1 dimension to 0 + 1 dimensions, which has been corrected with an additional potential that can be interpreted as a zero-point energy for fermions. Our goal is to understand the lifetime of such a classical bound state object in the classical regime. To do so, we pay particular attention to when D-particles separate to check that the “off-diagonal modes” of the matrices become adiabatic and use that information to improve on existing models of evaporation. It turns out that the naive expectation value of the lifetime with the fermionic correction is infinite. This is a logarithmic divergence that arises from very large excursions in the separation between the branes near the threshold for classical evaporation. The adiabatic behavior lets us get some analytic control of the dynamics in this regime to get this estimate. This divergence is cutoff in the quantum theory due to quantization of the adiabatic parameter, resulting in a long lifetime of the bound state, with a parametric dependence of order log(1/ℏ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Bounding the Minimum Time of a Quantum Measurement

Measurements take a singular role in quantum theory. While they are often idealized as an instantaneous process, this is in conflict with all other physical processes in nature. In this Letter, we adopt a standpoint where the interaction with an environment is a crucial ingredient for the occurrence of a measurement. Within this framework, we derive lower bounds on the time needed for a measurement to occur. Our bound scales proportionally to the change in entropy of the measured system, and decreases as the number of of possible measurement outcomes or the interaction strength driving the measurement increases. We evaluate our bound in two examples where the environment is modelled by bosonic modes and the measurement apparatus is modelled by spins or bosons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Elucidation of an Unusually Long Pu–N Bond in a Plutonium(III)-Tetrazolate Complex

Four trivalent, f-element tetrazolate hydrate complexes [M(H 2 O) 9 ](Hdtb) 3 ·nH 2 O (Nd1, n = 7 and Pu1, n = 9; dtb 2– = 1,3-di(tetrazolate-5-yl)benzene) and [M(Hdtb)(H 2 O) 8 ](dtb)·11H 2 O (Nd2 and Pu2) were prepared using metathesis reactions. These complexes contain hydrated M(III) cations, but in the latter complexes, Nd2 and Pu2, one of the water molecules has been displaced by a long interaction between the M(III) cation and a Hdtb – anion. Notably, the Pu(III)–N bond in Pu2, representing the longest IX Pu(III)–N ( IX = nine coordinate) bond reported has a length of 2.8338(15) Å and is slightly shorter than the Nd(III)–N bond length of 2.8425(13) Å in Nd2. Analysis of bond lengths, Wiberg bond indices (WBI), natural localized molecular orbitals (NLMOs), and quantum theory of atoms in molecules (QTAIM) reveals that the metal contribution to the Pu(III)–N bond is marginally greater than that of the Pu(III)–OH 2 bonds in Pu2 and the Nd(III)–N bond in Nd2. Thus, this rather long M–N interaction provides an example where the expectation that An(III) compounds exhibit greater covalency with soft donor ligands compared to harder ligands fails. Furthermore, the absorption spectra of Pu1 and Pu2 further support this observation, highlighting a surprising degree of similarity in their electronic structures.

Covalent bonding↗
DOE OSTI2022

Restriction-In-Motion of Surface Ligands Enhances Photoluminescence of Quantum Dots - Experiment and Theory

Here the relationship between emission and ligand restriction of a series of ZnSe/ZnS quantum dots (QDs) encapsulated in nanoparticles is investigated systematically via experiments and quantum theory. The QDs have a ZnSe core and a ZnS shell, capped with hydrophobic ligands (triotylphosphine oxide/hexadecylamine), allowing them to be entrapped in a model biomembrane, bicelle, made of zwitterionic dipalmitoyl and dihexanoyl phosphatidylcholines and charged dipalmitoyl phosphatidylglycerol. Enhanced photoluminescence is observed upon encapsulation, depending on the QD-to-lipid ratio. Transmission electron microscopy and small-angle X-ray scattering confirm that QDs are preferably situated at the rim of bicellar discs. A simplified quantum dissipation heat-bath theory is proposed to correlate the enhancement with slower nonradiative processes caused by the restriction-in-motion (RIM) of the surface ligands. However, Fõrster resonance energy transfer due to QD aggregation counteracts the effect.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Weak gravity conjecture

The weak gravity conjecture holds that in a theory of quantum gravity any gauge force must mediate interactions stronger than gravity for some particles. This statement has surprisingly deep and extensive connections to many different areas of physics and mathematics. Several variations on the basic conjecture have been proposed, including statements that are much stronger but are nonetheless satisfied by all known consistent quantum gravity theories. These related conjectures and the evidence for their validity in the string theory landscape are reviewed. Also reviewed here are a variety of arguments for these conjectures, which tend to fall into two categories: qualitative arguments that claim the conjecture is plausible based on general principles and quantitative arguments for various special cases or analogs of the conjecture. The implications of these conjectures for particle physics, cosmology, general relativity, and mathematics are also outlined. Finally, important directions for future research are highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer

Abstract We report the structural, vibrational, and optical properties of americium formate (Am(CHO 2 ) 3 ) crystals synthesized via the in situ hydrolysis of dimethylformamide (DMF). The coordination polymer features Am 3+ ions linked by formate ligands into a three‐dimensional network that is isomorphous to several lanthanide analogs, (e. g., Eu 3+ , Nd 3+ , Tb 3+ ). Structure determination revealed a nine‐coordinate Am 3+ metal center that features a unique local C 3v symmetry. The metal–ligand bonding interactions were investigated by vibrational spectroscopy, natural localized molecular orbital calculations, and the quantum theory of atoms in molecules. The results paint a predominantly ionic bond picture and suggest the metal‐oxygen bonds increase in strength from Nd−O 5 D 1′ → 7 F 0′ emission band is observed and dominates the emission spectrum. This behavior is unusual and is attributed to the C 3v coordination environment of the metal center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗