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At least 379 records · Page 21

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DOE OSTI2024

Manipulating symmetry-breaking charge separation employing molecular recognition

The exploration of symmetry-breaking charge separation (SB-CS) is imperative when designing functional light-harvesting materials. Past explorations, however, have been confined to covalent systems, more often than not requiring complicated/demanding syntheses and facing inconvenient regulation of charge transfer processes. Here, in this work, we present a concept that regulates the efficiency of SB-CS through molecular recognition utilizing a pyridinium-based cyclophane as a host. This host undergoes photo-driven excited-state SB-CS. By employing different guests with distinct frontier molecular orbital energy levels, we have achieved comprehensive control of electron transfer pathways in the cyclophane, modulating between accelerated (>10-fold) intramolecular SB-CS involving superexchange and direct intermolecular electron transfer between the host and guest. The improvement in SB-CS efficiency results in catalytic activity for the photo-oxidation of a sulfur-mustard simulant. This research offers an opportunity for tuning SB-CS by utilizing molecular recognition, which holds the potential for achieving precise regulation without complicated organic syntheses.

charge transfer↗

DOE OSTI2024

Bootstrapping smooth conformal defects in Chern-Simons-matter theories

Abstract The expectation value of a smooth conformal line defect in a CFT is a conformal invariant functional of its path in space-time. For example, in largeNholographic theories, these fundamental observables are dual to the open-string partition function in AdS. In this paper, we develop a bootstrap method for studying them and apply it to conformal line defects in Chern-Simons matter theories. In these cases, the line bootstrap is based on three minimal assumptions — conformal invariance of the line defect, largeNfactorization, and the spectrum of the two lowest-lying operators at the end of the line. On the basis of these assumptions, we solve the one-dimensional CFT on the line and systematically compute the defect expectation value in an expansion around the straight line. We find that the conformal symmetry of a straight defect is insufficient to fix the answer. Instead, imposing the conformal symmetry of the defect along an arbitrary curved line leads to a functional bootstrap constraint. The solution to this constraint is found to be unique.

Physics↗

DOE OSTI2022

Single pair of Weyl nodes in the spin-canted structure of EuCd 2 As 2

We report time reversal symmetry breaking Weyl semimetals are unique among Weyl materials in allowing the minimal number of Weyl points, thus offering the clearest signatures of the associated physics. Here we present neutron diffraction, density-functional theory, and transport measurement results which indicate that EuCd 2 As 2 , under ambient field, strain, and pressure, is such a material with a single pair of Weyl points. Our work reveals a magnetic structure (magnetic space group C2'/m') with Eu moments pointing along the [210] direction in plane and canted ~ 30° out of plane. Density functional theory calculations using this structure show that the observed canting drastically alters the relevant electronic bands, relative to the in-plane order, leading to a single set of well-defined Weyl points. Furthermore, we find the canting angle can tune the distance of the Weyl points above the Fermi level, with the smallest distance at low canting angles. Finally, transport measurements of the anomalous Hall effect and longitudinal magnetoresistance exhibit properties indicative of a chiral anomaly, thus supporting the neutron scattering and DFT results suggesting EuCd 2 As 2 is close to the ideal situation of the Weyl hydrogen atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Some mathematics for quasi-symmetry

Quasi-symmetry of a steady magnetic field means integrability of first-order guiding-center motion by a spatial symmetry. Here, we derive many restrictions on the possibilities for a quasi-symmetry. We also derive an analog of the Grad–Shafranov equation for the flux function in a quasi-symmetric magnetohydrostatic field.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Instanton Effects in Euclidean vacuum, Real Time Production, and in the Light-front Wave Functions

Nontrivial topological structures of non-Abelian gauge fields were discovered in the 1970s. Instanton solutions, describing vacuum tunneling through topological barriers, have fermionic zero modes which are at the origin of ‘t Hooft effective Lagrangian. In the 1980s, instanton ensembles have been used to explain chiral symmetry breaking. In the 1990s, a large set of numerical simulations were performed deriving Euclidean correlation functions. The special role of scalar diquarks in nucleons and color superconductivity in dense quark matter has been elucidated. In these lectures, we discuss further developments of physics related to gauge topology. We show that the instanton–anti-instanton “streamline” configurations describe “sphaleron transitions” in high-energy collisions, which result in production of hadronic clusters with nontrivial topological/chiral charges. (They are not yet observed, but discussions of dedicated experiments at the LHC and RHIC are ongoing.) Another new direction is instanton effects in hadronic spectroscopy, both in the rest frame and on the light front. We will discuss their role in central and spin-dependent potentials, form factors and antiquark nuclear “sea”. Finally, we summarize the advances in the semiclassical theory of deconfinement, and chiral phase transitions at finite temperature, in QCD, and in some of its “deformed” versions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

P SI4 1.4: Open-source software for high-throughput quantum chemistry

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Anomaly inflow, dualities, and quantum simulation of Abelian lattice gauge theories induced by measurements

Previous work [] has demonstrated that quantum simulation of Abelian lattice gauge theories (Wegner models including the toric code in a limit) in general dimensions can be achieved by local adaptive measurements on symmetry-protected topological (SPT) states with higher-form generalized global symmetries. The entanglement structure of the resource SPT state reflects the geometric structure of the gauge theory. In this work we explicitly demonstrate the anomaly inflow mechanism between the deconfining phase of the simulated gauge theory on the boundary and the SPT state in the bulk by showing that the anomalous gauge variation of the boundary state obtained by bulk measurement matches that of the bulk theory. Moreover, we construct the resource state and the measurement pattern for the measurement-based quantum simulation of a lattice gauge theory with a matter field (Fradkin-Shenker model), where a simple scheme to protect gauge invariance of the simulated state against errors is proposed. We further consider taking an overlap between the wave function of the resource state for lattice gauge theories and that of a parameterized product state, and we derive precise dualities between partition functions with insertion of defects corresponding to gauging higher-form global symmetries, as well as measurement-induced phases where states induced by a partial overlap possess different (symmetry-protected) topological orders. Measurement-assisted operators to dualize quantum Hamiltonians of lattice gauge theories and their noninvertibility are also presented. Published by the American Physical Society 2024

Okuda, Takuya↗

NASA NTRS1995

Zoom Lens Calibration for Wind Tunnel Measurements

This report summarizes an investigation of zoom lens calibration, with emphasis on the effects of lens-image-plane misalignment. Measurements have been made of the photogrammetric principal point and radial (symmetrical) and decentering (asymmetrical) distortion components as a function of the principal distance (zoom setting) of several zoom lenses. Data were also taken with the axis of symmetry (optical axis) of a zoom lens aligned and misaligned to the same solid-state video camera. An explanation is offered regarding the variation of the principal point as a function of zoom setting based on these measurements. In addition the relationship of the decentering distortion to radial distortion, principal distance, and lens-image-plane misalignment angle is discussed. A technique for determining the proper point of symmetry to be used for distortion computations (as opposed to the principal point) is also suggested. A simple technique for measuring the misalignment angle of zoom lenses when attached to video cameras is presented, along with measurements for seven solid-state cameras. A method to reduce the additional error introduced by zoom lens misalignment is presented. The implications of this study are that special measures to properly align a zoom lens to the sensor image plane are probably not necessary, but that as the accuracy obtainable in digital photogrammetry approaches the 0.01 or less pixel level, additional calibration including the point of symmetry for distortion computation should be considered.

Burner, A. W.↗

DOE OSTI2026

Machine learning-based interatomic potential development and phase transition analysis of ferroelectric hafnium dioxide

The ferroelectric phase (𝑃⁢𝑐⁢𝑎⁢2 1 , which is in orthorhombic symmetry) of hafnium dioxide (HfO 2 ) has gained much attention due to its potential applications in nanoelectronics and advanced memory devices. However, its complex phase behavior under external stimuli, such as pressure and temperature, remains a subject of intense investigation. This study focuses on developing a machine learning-based interatomic potential (MLIP) that is trained with data from density-functional theory (DFT) calculations to simulate phase transitions and mechanical properties of HfO 2 . The developed MLIP predicts lattice parameters, equations of state, bulk and shear moduli, and elastic constants that closely align with DFT predictions for several phases and at various pressures. Once validated, the MLIP is used to investigate the phase transitions of ferroelectric HfO 2 (𝑃⁢𝑐⁢𝑎⁢2 1 ) under both isobaric and constant stress conditions at elevated temperatures ranging from 200 to 2500 K. We used several complementary methods, including local symmetry identification, radial distribution function, and x-ray diffraction characterization, to identify interesting phase transitions among several competitive hafnia phases predicted from our simulations. The suggested methods uniformly reveal that under pure deviatoric condition, the system favors a transition from the orthorhombic 𝑃⁢𝑐⁢𝑎⁢2 1 phase to a tetragonal (𝑃⁢4 2 /𝑛⁢𝑚⁢𝑐) phase, whereas a zero stress condition drives the system from the 𝑃⁢𝑐⁢𝑎⁢2 1 phase to another orthorhombic (𝑃⁢𝑏⁢𝑐⁢𝑛) phase. These findings provide crucial insights into stress and temperature-induced phase behavior of hafnia, guiding future experimental and theoretical studies for optimizing hafnia-based ferroelectric devices.

Ferroelectric HfO2↗

DOE OSTI2024

New horizon symmetries, hydrodynamics, and quantum chaos

Abstract We generalize the formulation of horizon symmetries presented in previous literature to include diffeomorphisms that can shift the location of the horizon. In the context of the AdS/CFT duality, we show that horizon symmetries can be interpreted on the boundary as emergent low-energy gauge symmetries. In particular, we identify a new class of horizon symmetries that extend the so-called shift symmetry, which was previously postulated for effective field theories of maximally chaotic systems. Additionally, we comment on the connections of horizon symmetries with bulk calculations of out-of-time-ordered correlation functions and the phenomenon of pole-skipping.

Physics↗

DOE OSTI2025

Completely Multipolar Model for Many-Body Water–Ion and Ion–Ion Interactions

This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. We find that all individual EDA terms remain well-approximated in the CMM for ion-water and ion-ion interactions, except for polarization, which shows errors due to the partial covalency of ion interactions near their equilibrium. We quantify the onset of the dative bonding regime by examining the change in molecular polarizability and Mayer bond indices as a function of distance, showing that partial covalency manifests by breaking the symmetry of atomic polarizabilities while strongly damping them at short-range. This motivates an environment-dependent atomic polarizability parameter that depends on the strength of the local electric field experienced by the ions to account for strong damping, with anisotropy introduced by atomic multipoles. The resulting CMM model for ions provides accurate dimer surfaces and three-body polarization and charge transfer compared to EDA, and shows excellent performance on various ion benchmarks including vibrational frequencies and cluster geometries.

Heindel, Joseph P↗

DOE OSTI2021

Enhanced extreme ultraviolet high-harmonic generation from chromium-doped magnesium oxide

High-order harmonic generation (HHG) from crystals is emerging as a new ultrashort source of coherent extreme ultraviolet (XUV) light. Doping the crystal structure can offer a new way to control the source properties. Here, we present a study of HHG enhancement in the XUV spectral region from an ionic crystal, using dopant-induced vacancy defects, driven by a laser centered at a wavelength of 1.55 μm. Our numerical simulations based on solutions of the semiconductor Bloch equations and density-functional theory are supported by our experimental observations and demonstrate an increase in the XUV high harmonic yield from doped bulk magnesium oxide (MgO) compared to undoped MgO, even at a low defect concentration. The anisotropy of the harmonic emission as a function of the laser polarization shows that the pristine crystal's symmetry is preserved. Our study paves the way toward the control of HHG in solids with complex defects caused by transition-metal doping.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Current algebra approach to two-dimensional interacting chiral metals

In this study, we reinterpret the chiral U(N) Wess-Zumino-Witten (WZW) model at level k>1 in (1+1) dimensions as an interacting chiral metal in two space dimensions. In this reinterpretation, spatial translations along one of the spatial dimensions in the two-dimensional chiral metal arise from a generator of the U(N) symmetry of the WZW model. The WZW model at k=1 is equivalent to Balents and Fisher's free chiral metal. Here, the U(N) symmetry corresponds to the IR symmetry of a chiral Fermi gas with (half of a) Fermi surface, with N equal to the number of points on the Fermi surface. We argue that exactly solvable interacting generalizations occur for levels k>1. Importantly, these interacting chiral metals maintain the U(N) symmetry of the free system. We calculate two-point correlation functions of the single-particle fermion operator, the U⁡(1) number density, and current operators in these theories for general k. We find that interactions (k>1) produce 1/N corrections to scaling of the single-particle fermion operator as N→∞ and renormalize the amplitudes of the density and current two-point functions. This construction illustrates the ersatz Fermi liquid proposal of Else et al.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

New approach to QCD final-state evolution in processes with massive partons

We present an algorithm for massive parton evolution which is based on the differentially accurate simulation of soft-gluon radiation by means of a nontrivial azimuthal angle dependence of the splitting functions. The kinematics mapping is chosen such as to reflect the symmetry of the final state in soft-gluon radiation and collinear splitting processes. We compute the counterterms needed for a fully differential next-to-leading order matching and discuss the analytic structure of the parton shower in the next-to-leading logarithmic limit. We implement the new algorithm in the numerical code Alaric and present a first comparison to experimental data. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Twisted holography on AdS$_3 \times S^3 \times$ K3 & the planar chiral algebra

In this work, we revisit and elaborate on twisted holography for AdS _3 × S^3 × X 3 × S 3 × X with X= T^4 X = T 4 , K3, with a particular focus on K3. We describe the twist of supergravity, identify the corresponding (generalization of) BCOV theory, and enumerate twisted supergravity states. We use this knowledge, and the technique of Koszul duality, to obtain the N → ∞ N → ∞ , or planar, limit of the chiral algebra of the dual CFT. The resulting symmetries are strong enough to fix planar 2 and 3-point functions in the twisted theory or, equivalently, in a 1/4-BPS subsector of the original duality. This technique can in principle be used to compute corrections to the chiral algebra perturbatively in 1/N 1 / N .

Fernández, Víctor E.↗

DOE OSTI2020

Scale Invariance of the Homentropic Inviscid Euler Equations with Application to the Noh Problem

We investigate the inviscid compressible flow (Euler) equations constrained by an ”isentropic” equation of state (EOS), whose functional form in pressure is an arbitrary function of density alone. Under the aforementioned condition, we interrogate using symmetry methods the scale-invariance of the homentropic inviscid Euler equations. We find that under general conditions, we can reduce the inviscid Euler equations into a system of two coupled ordinary differential equations. To exemplify the utility of these results, we formulate two example scale-invariant, self-similar solutions. The first example includes a shock-free expanding bubble scenario, featuring a modified Tait EOS. The second example features the classical Noh problem, coupled to an arbitrary isentropic EOS. In this case, in order to satisfy the conditions set forth in the classical Noh problem, we find that the solution for the flow is given by a transcendental algebraic equation in the shocked density.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Paraxial, Thin-Lens Analysis of Fixed-Tune, Non-Scaling FFAs with Two Magnets per Cell

Fixed-field accelerators (FFAs) have closed orbits that change as a function of beam momentum. It is sometimes useful to avoid various resonances by keeping the tunes constant as these orbits change. A well-known example is the scaling FFA where the entire beam orbit and optics are geometrically scaled as a function of momentum. However, this is stricter than necessary: cells with three or more lenses can have fixed tunes even when the focussing strengths in the lenses change. Recently, Dejan Trbojevic has found a pair of nonlinear magnets that produce fixed tunes and fixed beta functions while not being a scaling FFA. This improves on a more approximate solution in. Notably a scaling FFA would require one magnet to be entirely reverse-bending, whereas the Trbojevic solution does not do this and instead resembles an intermediate point between the traditional scaling field profiles and the nonscaling profiles centred around a momentum with equal and positive fields. This suggests there are at least three levels of stringency that one can apply to a fixed-tune FFA design: 1. Fixed cell tunes (in both planes) as a function of momentum; 2. Fixed optics (beta functions) as a function of momentum; 3. Similarity of all orbits via a scaling symmetry law ↔ traditional scaling FFA. This note studies the interesting case #2 above (#3 being fully characterised by the orbit at a single energy) in the simplest possible example: a cell of two thin lenses in the small angle (paraxial) approximation.

43 PARTICLE ACCELERATORS↗

NASA NTRS1974

Analytical expressions for position error in triangulation solution of point in space for several station configurations

Analytical expressions are derived to first order for the rms position error in the triangulation solution of a point object in space for several ideal observation-station configurations. These expressions provide insights into the nature of the dependence of the rms position error on certain of the experimental parameters involved. The station geometries examined are: (1) the configuration of two arbitrarily located stations; (2) the symmetrical circular configuration of two or more stations with equal elevation angles; and (3) the circular configuration of more than two stations with equal elevation angles, when one of the stations is permitted to drift around the circle from its position of symmetry. The expressions for the rms position error are expressed as functions of the rms line-of-sight errors, the total number of stations of interest, and the elevation angles.

Long, S. A. T.↗