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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Compact space and infrared behavior of the effective QCD

Highlights: • Infrared regime of the effective theory in the new quadratic gauge on 4-sphere is investigated. • Abelian dominance is observed in the ghost condensed vacuum of this theory on 4-sphere. • Curvature of 4-sphere does not change the infrared behavior of present theory on 4-sphere from that of the quadratic gauge fixed theory in Euclidean spacetime. • Mass of an off-diagonal gluon on 4-sphere becomes position dependent as a consequence of curvature of 4-sphere. We aim to investigate the infrared regime in the effective theory of the new quadratic gauge in the physical compact space by defining it on 4-sphere. Abelian dominance is characterized by off-diagonal gluons acquiring dynamical masses and it hints at existence of confinement. We do observe Abelian dominance in the ghost condensed vacuum of this theory on 4-sphere. Along with this observation, we find an unusual result that mass of an off-diagonal gluon on 4-sphere is position dependent in this theory as a consequence of the curved geometry. This suggests that the curvature of 4-sphere does not change the infrared behavior of present theory on 4-sphere from that of the theory with the same quadratic gauge in Euclidean spacetime as Abelian dominance is observed in Euclidean spacetime too while it has caused mass of an off-diagonal gluon on 4-sphere to be position dependent. The effective action in the confined phase on 4-sphere and that in the 4-dim Euclidean space are found to be identical in a profound outcome.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Laser field control of subradiant states of a system of several atoms in a configuration close to a regular polygon

Some collective excitations of an ensemble of closely spaced (two-level) atoms can be characterised by extremely low rates of radiation decay, which is of considerable interest for storing quantum information. Such (dark) states are realised, for example, in planar geometry when atoms are located at the nodes of a regular polygon. However, the decay rate of such excitations increases markedly when the geometry deviates from ideal. Using the example of small deformation of a square in a rhombus, we show that an increase in the decay rate of the dark state due to symmetry breaking can be compensated for by adjusting the transition frequency of some atoms exposed to external laser radiation. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Spin-Coherent Transport under Strong Spin-Orbit Interaction (Final Technical Report)

The major goals of the project consisted of acquiring insight in spin-dependent quantum coherent electronic transport phenomena arising from spin-orbit interaction, via experiments on semiconductor heterostructures and thin film semimetals patterned into mesoscopic and nanoscale geometries. The solid-state physics findings contain insight potentially useful for the creation of new quantum states of matter, for spin operations in quantum information processing, for future spin electronics, and for other future functionalities of power-saving electronic devices. The subject was of fundamental interest, but was also of long-term applied interest for quantum devices, spintronics devices, and general electronic devices. The experiments were conducted by low-temperature electronic magnetotransport in nanoscale structures of length scales similar to the quantum phase- and spin-coherence lengths and the carrier mean-free paths in the materials. Emphasis was placed on quantum coherence and spin coherence, to understand coherent spin-dependent electronic processes, on transport of electrons with very long mean-free path (ballistic transport), on the transfer of electron spin to nuclear spin (dynamic nuclear spin polarization in bismuth), and on the study of materials with quantum states emerging from spin-orbit interaction and electron-electron interaction (bismuth iridates). In two-dimensional electron systems in quantum wells of the narrow-bandgap semiconductors InAs and InGaAs the objectives included the characterization of quantum states arising from the Aharonov-Casher quantum-mechanical phase as an electromagnetic dual of the Aharonov-Bohm phase. Objectives also included quantum electronic transport at the mesoscopic scale on the semimetal bismuth in thin film form, and particularly on its strongly spin-orbit coupled surface states. An almost-strain-free method was developed to grow high-quality bismuth thin films. Devices fabricated on these films were then used to study a novel nuclear spin torque, whereby the bismuth carrier spin was transferred to the bismuth nuclei by the agency of both spin-orbit interaction and hyperfine interaction. Aspects of ballistic transport were studied in GaAs/AlGaAs heterostructures of very high mobility, and a hitherto unsuspected similarity was discovered between ballistic transport and hydrodynamic transport, of potential use in future power-saving electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The N3/TiO 2 interfacial structure is dependent on the pH conditions during sensitization

The electronic structure of the N3/TiO 2 interface can directly influence the performance of a dye sensitized solar cell (DSSC). Therefore, it is crucial to understand the parameters that control the dye’s orientation on the semiconductor’s surface. A typical step in DSSC fabrication is to submerge the nanoparticulate semiconductor film in a solution containing the dye, the sensitizing solution. The pH of the N3 sensitizing solution determines the distribution of the N3 protonation states that exist in solution. Altering the pH of the sensitizing solution changes the N3 protonation states that exist in solution and, subsequently, the N3 protonation states that anchor to the TiO 2 substrate. We utilize the surface specific technique of heterodyne detected vibrational sum frequency generation spectroscopy to determine the binding geometry of N3 on a TiO 2 surface as a function of the sensitizing solution pH conditions. It is determined that significant reorientation of the dye occurs in pH ≤ 2.0 conditions due to the lack of N3-dye carboxylate anchoring groups participating in adsorption to the TiO 2 substrate. Consequently, the change in molecular geometry is met with a change in the interfacial electronic structure that can hinder electron transfer in DSSC architectures.

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

A 10d construction of Euclidean axion wormholes in flat and AdS space

Euclidean wormhole geometries sourced by axions and dilatons are puzzling objects in quantum gravity. From one side of the wormhole to the other, the scalar fields traverse a few Planck lengths in field space and so corrections from the UV might potentially affect the consistency of the solution, even when the wormholes are large. Motivated by this, we carry out the first explicit 10d lifts of regular Euclidean axion wormholes. We start off with the lift of Giddings-Strominger wormholes in $\mathcal{N}$ = 8 Euclidean supergravity over a 6-torus to 10d type IIA supergravity and find the solution can be everywhere tuned into the parametrically controlled supergravity regime. Secondly, we construct explicit wormholes in AdS spaces and find them again to be under parametric control. We find the first wormhole solutions in massive type IIA on S 3 × S 3 and in type IIB on T 1,1 . The latter has an explicit holographic dual, and similar to the earlier constructions in AdS 5 × S 5 /$\mathbb{Z}$ k , the wormholes violate operator positivity since Tr(F ± $\star$ F) 2 < 0. This puzzle might arise from subtleties related to computing holographic n-point functions in the presence of multiple boundaries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Non-topological logarithmic corrections in minimal gauged supergravity

We compute the logarithmic correction to the entropy of asymptotically AdS4 black holes in minimal N = 2 gauged supergravity. We show that for extremal black holes the logarithmic correction computed in the near horizon geometry agrees with the result in the full geometry up to zero mode contributions, thus clarifying where the quantum degrees of freedom lie in AdS spacetimes. In contrast to flat space, we observe that the logarithmic correction for supersymmetric black holes can be non-topological in AdS as it is controlled by additional four-derivative terms other than the Euler density. The available microscopic data and results in 11d supergravity indicate that the full logarithmic correction is topological, which suggests that the topological nature of logarithmic corrections could serve as a diagnosis of whether a low-energy gravity theory admits an ultraviolet completion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Hyperbolic vacua in Minkowski space

Families of Lorentz, but not Poincare, invariant vacua are constructed for a massless scalar field in 4D Minkowski space. These are generalizations of the Rindler vacuum with a larger symmetry group. Explicit expressions are given as squeezed excitations of the Poincare vacuum. The effective reduced vacua on the 3D hyperbolic de Sitter slices are the well-known de Sitter α-vacua with antipodal singularities in the Wightman function. Several special interesting cases are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hydrogenation of ethylene over molybdenum–sulfur complexes supported on UiO-66

Development of supported single-site catalysts using small metal sulfide complexes could significantly help in the development of cost-effective catalytic materials to drive selective hydrogenation and hydrogenolysis. The goal of this study is to contribute to the development of metal sulfide catalysts by calculating the thermodynamics of a catalytic cyclic involving a metal organic framework functionalized by insertion of metal sulfide. Anchored metal sulfide complexes can potentially be designed with ligands with distinctly different electronic and catalytic properties for specific catalytic applications. Here we examine the hydrogenation of ethylene as a model. We use density functional theory to investigate molybdenum–sulfur complexes as active catalysts anchored on the metal–organic framework UiO-66 as a stable support. Our calculations show that the anchored complexes with more than two sulfur ligands are unfavorable for ethylene adsorption, so we study complexes with one or two sulfur ligands. Hydrogenation of the unsaturated carbon double bond requires the transfer of two hydrogen atoms, which can occur via heterolytic activation of hydrogen to form a Mo-hydride and a protonated sulfur – either by hydride transfer followed by proton transfer or via proton transfer followed by hydride transfer, and we find that both mechanisms proceed via two-state reactivity involving two spin states along the reaction path. Of the two catalysts studied in gas the phase, the MoS single-sulfur–ligand complex with lower oxidation states produces thermodynamically more favorable intermediates along the pathway for the first hydrogen transfer for both the hydride-first mechanism and the proton-first mechanism. As a result, the quantum mechanical calculations provide experimentally inaccessible partial atomic charges and geometries of the various intermediates encountered along the steps of the reaction mechanisms.

Kermani, Maryam Mansoori [University of Minnesota,↗
DOE OSTI2024

Bilayer Ion Trap Design for 2D Arrays

Junctions are fundamental elements that support qubit locomotion in two-dimensional ion trap arrays and enhance connectivity in emerging trapped-ion quantum computers. In surface ion traps they have typically been implemented by shaping radio frequency (RF) electrodes in a single plane to minimize the disturbance to the pseudopotential. However, this method introduces issues related to RF lead routing that can increase power dissipation and the likelihood of voltage breakdown. Here, we propose and simulate a novel two-layer junction design incorporating two perpendicularly rotoreflected (rotated, then reflected) linear ion traps. The traps are vertically separated, and create a trapping potential between their respective planes. The orthogonal orientation of the RF electrodes of each trap relative to the other provides perpendicular axes of confinement that can be used to realize transport in two dimensions. While this design introduces manufacturing and operating challenges, as now two separate structures have to be precisely positioned relative to each other in the vertical direction and optical access from the top is obscured, it obviates the need to route RF leads below the top surface of the trap and eliminates the pseudopotential bumps that occur in typical junctions. Here in this paper the stability of idealized ion transfer in the new configuration is demonstrated, both by solving the Mathieu equation analytically to identify the stable regions and by numerically modeling ion dynamics. Our novel junction layout has the potential to enhance the flexibility of microfabricated ion trap control to enable large-scale trapped-ion quantum computing.

42 ENGINEERING↗
DOE OSTI2025

Control of Dipolar Dynamics by Geometrical Programming

We propose and theoretically analyze methods for quantum many-body control through geometric reshaping of molecular tweezer arrays. Dynamic rearrangement during entanglement is readily available due to the extended coherence times of molecular rotational qubits. We show how motional dephasing can be suppressed and enhanced spin squeezing can be achieved in an actively rearranged short-range XY model. We also analyze in detail a specific static geometry that significantly suppresses decoherence. These general methods as applied to programmable quantum systems offer robust control modalities that are well suited to molecules.

optical tweezers↗
DOE OSTI2025

Semiclassical Wormholes toward Typical Entangled States

What do the typical entangled states of two black holes look like? Do they contain semiclassical interiors? We approach these questions constructively, providing ensembles of states that densely explore the black hole Hilbert space. The states contain very long Einstein-Rosen caterpillars : semiclassical wormholes with large numbers of matter inhomogeneities. Distinguishing these ensembles from the typical entangled states of the black holes is hard. We quantify this by deriving the correspondence between a microscopic notion of quantum randomness and the geometric length of the wormhole. This formalizes a “complexity = geometry” relation.

quantum aspects of black holes↗
DOE OSTI2020

Tunneling Spectroscopy of Quantum Spin Liquids

Here, we examine the spectroscopic signatures of tunneling through a Kitaev quantum spin liquid (QSL) barrier in a number of experimentally relevant geometries. We combine contributions from elastic and inelastic tunneling processes and find that spin-flip scattering at the itinerant spinon modes gives rise to a gapped contribution to the tunneling conductance spectrum. We address the spectral modifications that arise in a magnetic field, which is applied to drive the candidate material α-RuCl 3 into a QSL phase, and we propose a lateral 1D tunnel junction as a viable setup in this regime. The characteristic spin gap is an unambiguous signature of the fractionalized QSL excitations, distinguishing it from magnons or phonons. We discuss the generalization of our results to a wide variety of QSLs with gapped and gapless spin correlators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X-ray Spectroscopy Characterization of Electronic Structure and Metal–Metal Bonding in Dicobalt Complexes

Developing multimetallic complexes with tunable metal–metal interactions has long been a target of synthetic inorganic chemistry efforts due to the unique properties that such compounds can exhibit. However, understanding relationships between metal–metal bonding and chemical properties is challenging due to system-dependent factors that influence metal–metal and metal–ligand interactions, including ligand identity, coordination geometry, and metal–metal distance. In this work, we apply X-ray absorption and emission spectroscopy and quantum chemical calculations to describe electronic structure and bonding in a series of dicobalt complexes. The compounds with silane ligands and pseudo-octahedral coordination geometry exhibit Co–Co σ and multicentered bonding character, which we characterize from both the occupied and vacant perspectives via their contributions to the Co X-ray emission and absorption spectra, respectively. In contrast, the dicobalt complexes with a pseudotetrahedral coordination environment do not exhibit Co–Co bonding due to symmetry constraints on orbital overlap. We extend these insights to the theoretical evaluation of related dicobalt complexes to explain how ligand coordination and symmetry dictate the presence or absence of a Co–Co bond. In conclusion, this work highlights how fundamental insights into electronic structure and bonding through X-ray spectroscopy uncover important factors governing metal–metal interactions and guide the rational design of multimetallic complexes with tunable metal–metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum Effect on the Ground State of the Triple-Perovskite Ba 3 MNb 2 O 9 (M = Co, Ni, and Mn) with Triangular-Lattice

As the simplest example of geometrical frustration, the two-dimensional triangular lattice antiferromagnet exhibits the mismatch between the lattice geometry and spin-exchange interaction, which has been the subject of intensive studies due to its exotic quantum phenomena. In this work, we performed detailed studies of the magnetic structures and spin wave excitations by neutron powder diffraction and inelastic neutron scattering measurements on the triple-perovskite oxides Ba 3 MNb 2 O 9 (M = Co, Ni, and Mn) with triangular-lattice geometry. The interplay between the frustrated interaction and easy-plane/axis anisotropy gives rise to two magnetic phase transition temperatures for Ba 3 CoNb 2 O 9 (Ba 3 MnNb 2 O 9 ) and only one for Ba 3 NiNb 2 O 9 . The linear spin-wave theory +1/S calculations indicate that both spatial dimensionality and the spin size have a significant impact on the strength of quantum fluctuations, which lead to their different magnetic ground states and exotic physical properties. Moreover, the effects of the thermal fluctuations are presented for Ba 3 NiNb 2 O 9 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Matching Curved Lattices to Anisotropic Tangent Planes

Radial quantization would be the ideal formalism for studying strongly-coupled near-conformal quantum field theories but it requires the ability to perform lattice calculations on static, curved manifolds, specifically a very long cylinder whose cross section is a sphere. Smoothly discretizing the surface of a sphere requires a graph with unequal edge lengths. The geometry of such graphs is well understood since 1961 using Regge Calculus. But, lattice quantum field theories are defined in terms of couplings which appear in the action rather than edge lengths and so the relationship between couplings and lengths must be determined dynamically. A simple example is computing the ratio of spatial to temporal lattice spacings in anisotropic lattice QCD. I will discuss our conjecture that computing anisotropic lattice spacing ratios on affine transformations of regular flat lattices is sufficient to determine coupling assignments on curved lattices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The SAGEX review on scattering amplitudes Chapter 7: Positive geometry of scattering amplitudes

Abstract Scattering amplitudes are both a wonderful playground to discover novel ideas in quantum field theory and simultaneously of immense phenomenological importance to make precision predictions for e.g. particle collider observables and more recently also for gravitational wave signals. In this review chapter, we give an overview of some of the exciting recent progress on reformulating QFT in terms of mathematical, geometric quantities, such as polytopes, associahedra, Grassmanians, and the amplituhedron. In this novel approach, standard notions of locality and unitarity are derived concepts rather than fundamental ingredients in the construction which might give us a handle on a number of open questions in QFT that have evaded an answer for decades. We first give a basic summary of positive geometry before discussing the associahedron—one of the simplest physically relevant geometric examples—and its relation to tree-level scattering amplitudes in bi-adjoint ϕ 3 theory. Our second example is the amplituhedron construction for scattering amplitudes in planar maximally supersymmetric Yang–Mills theory.

Physics↗
DOE OSTI2023

Fundamental aspects of Spacetime and Quantum Fields

The proposal contained two goals: firstly, placing fundamental bound on thermalization in Quantum Field Theories (QFTs) and, secondly, developing our understanding of emergent spacetime from matrices through concrete models. Since the previous reporting period, in collaboration with Sean Hartnoll we have continued our study of entanglement edge modes in matrix quantum mechanics (MQM). This has resulted in two papers. The first applies our construction for the Matrix Quantum Hall system first to fuzzy sphere states known to correspond to stringy M2-branes in MQM. Entanglement in these states using machine learning methods have also been studied by Sean Hartnoll and Xizhi Han in previous work done under this grant. Our construction builds on this work, and further demonstrates how area laws on fuzzy geometries emerge from strongly coupled systems. The second paper generalizes this construction to all noncommutative geometries with curvature much larger than the noncommutativity parameter. We demonstrate that despite UV/IR mixing effects, the structure of entanglement edge mode irreducible representations is determined by the boundary area of subsystems. On manifolds without global symmetries, we have demonstrated that nonlocal effects inherent to noncommutative geometries resum into a change of frame of the metric structure, similar to the change from string frame to Einstein frame for entanglement entropies calculated in string theory. These advancements lay the groundwork for future progress in the understanding of emergent geometry from large-N theories. Using these techniques, we are currently working on applying our methods to noncom mutative geometries whose construction is not so well understood, such as the fuzzy 5-sphere. Despite their opacity these objects are quite important, as string physics in the bulk of holographic systems bears many features of noncommutative geometry. We have also laid the groundwork of applying our methods to tensor networks, one of the most powerful models for understanding how geometry emerges from entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗