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Results for “Symmetry relations”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High Yield of B-Side Electron Transfer at 77 K in the Photosynthetic Reaction Center Protein from Rhodobacter sphaeroides

In this work, the primary electron transfer (ET) processes at 295 K and 77 K are compared for the Rhodobacter sphaeroides reaction center (RC) pigment-protein complex from thirteen mutants including a wild-type control. The engineered RCs bear mutations in the L and M polypeptides that largely inhibit ET from the excited state P* of the primary electron donor (P, a bacteriochlorophyll dimer) to the normally photoactive A-side cofactors and enhance ET to the C 2 -symmetry related, and normally photoinactive, B-side cofactors. P* decay is multi-exponential at both temperatures and modeled as arising from subpopulations that differ in contributions of two-step ET (e.g., P* → P + B B – → P + H B – ), one-step superexchange ET (e.g., P* → P + H B – ) and P* → ground state. [H B and B B are monomeric bacteriopheophytin and bacteriochlorophyll, respectively.] The relative abundances of the subpopulations and the inherent rate constants of the P* decay routes vary with temperature. Regardless, ET to produce P + H B – is generally faster at 77 K than at 295 K by about a factor of two. A key finding is that the yield of P + H B – , which ranges from ~5% to ~90% among the mutant RCs, is essentially the same at 77 K as at 295 K in each case. Overall, the results show that ET from P* to the B-side cofactors in these mutants does not require thermal activation and involves combinations of ET mechanisms analogous to those operative on the A side in the native RC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Planar Defect Layers Template a High-Pressure InBi Polymorph

The short- and long-range order of III–V materials under high pressure has long been the subject of debate, with advancements in structural characterization leading to significant revisions to the accepted structural models. Despite these revisions, previous high-pressure structural assignments in the In–Bi system include the site-disordered β-Sn structure type, a structure type demonstrated to be nonexistent in analogous III–V systems. While X-ray diffraction is consistent with site disordering in InBi at high pressure, cluster expansion calculations indicate that disordering requires temperatures above 3000 K. Here, we propose InBi as a model material for studying unique high-pressure planar defects due to its highly anisotropic stress-dependent properties and structure. Specifically, we identify two sets of planar defects that mimic the diffraction pattern of a site disordered β-Sn structure type and are compatible with the calculated disorder barrier. We derive these defects by symmetry relations over crystallographic transitions. Density functional theory calculations of the proposed defects suggest that these defects are stabilized by diminishing interlayer separations with pressure. Further, we find that one of the proposed defects closely resembles a bulk high-pressure phase of InBi, InBi-ϵ, and we assert that the proposed defects order upon heating, acting as a template for InBi-ϵ growth. The proposed defects and their electronic structure provide a basis for the trend of superconducting critical temperature with increasing pressure. These methods for identifying defects are generalizable to other materials with reports of site disorder at high pressure, prompting a broader search for related high-pressure defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Aspects of symmetry and topology in the charge density wave phase of 1T–TiSe 2

Abstract The charge density wave (CDW) in 1 T –TiSe 2 harbors a nontrivial symmetry configuration. It is important to understand this underlying symmetry both for gaining a handle on the mechanism of CDW formation and for probing the CDW experimentally. Here, based on first-principles computations within the framework of the density functional theory, we unravel the connection between the symmetries of the normal and CDW states and the electronic structure of 1 T –TiSe 2 . Our analysis highlights the key role of irreducible representations of the electronic states and the occurrence of band gaps in the system in driving the CDW. By showing how symmetry-related topology can be obtained directly from the electronic structure, our study provides a practical pathway in search of topological CDW insulators.

Physics↗
DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗
DOE OSTI2021

Topological band and superconductivity in UTe 2

UTe 2 is a likely spin-triplet superconductor that also exhibits evidence for chiral Majorana edge states. A characteristic structural feature of UTe 2 is inversion-symmetry related pairs of U atoms, forming rungs of ladders. Here we show how each rung's two sublattice degrees of freedom play a key role in understanding the electronic structure and the origin of superconductivity. In particular, DFT + U calculations generically reveal a topological band near the chemical potential originating from a band inversion associated with 5f electrons residing on these rungs, necessitating a microscopic description that includes these rung degrees of freedom. Furthermore, we show that a previously identified strong ferromagnetic interaction within a U-U rung leads to a pseudospin-triplet superconducting state that accounts for a nonzero polar Kerr angle, the observed magnetic field-temperature phase diagrams, and nodal Weyl fermions. Finally, our analysis may also be relevant for other U-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Novel approaches to determine B ± and B 0 meson production fractions

We propose novel methods to determine the ϒ ( 4 S ) → B + B − and ϒ ( 4 S ) → B 0 B ¯ 0 decay rates. The precision to which they and their ratio are known yields at present a limiting uncertainty around 2% in measurements of absolute B decay rates, and thus in a variety of applications, such as precision determinations of elements of the Cabibbo-Kobayashi-Maskawa matrix and flavor-symmetry relations. The new methods we propose are based in one case on exploiting the ϒ ( 5 S ) datasets, in the other case on the different average number of charged tracks in B ± and B 0 decays. We estimate future sensitivities using these methods and discuss possible measurements of f d / f u at the (HL-)LHC. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Finite width effects in nonleptonic D -meson decays

Many analyses of two-body nonleptonic decays of D -mesons rely on flavor S U ( 3 ) symmetry relations and fits of experimental data of decays rates to extract the universal transition amplitudes. Such fits assume that the final state mesons are well-defined asymptotic states of QCD. We develop a technique to take into account the finite width effects of the final state mesons and study their effects on the extracted values of transition amplitudes. Published by the American Physical Society 2025

Kumar, Girish (ORCID:0000000160512495)↗
DOE OSTI2020

Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain

The synthesis of new materials with novel or useful properties is one of the most important drivers in the fields of condensed matter physics and materials science. Discoveries of this kind are especially significant when they point to promising future basic research and applications. Van der Waals bonded materials comprised of lower-dimensional building blocks have been shown to exhibit emergent properties when isolated in an atomically thin form. Here, we report the discovery of a transition metal chalcogenide in a heretofore unknown segmented linear chain form, where basic building blocks each consisting of two hafnium atoms and nine tellurium atoms (Hf 2 Te 9 ) are van der Waals bonded end-to-end. First-principle calculations based on density functional theory reveal striking crystal-symmetry-related features in the electronic structure of the segmented chain, including giant spin splitting and nontrivial topological phases of selected energy band states. In this work, atomic-resolution scanning transmission electron microscopy reveals single segmented Hf 2 Te 9 chains isolated within the hollow cores of carbon nanotubes, with a structure consistent with theoretical predictions. Van der Waals-bonded segmented linear chain transition metal chalcogenide materials could open up new opportunities in low-dimensional, gate-tunable, magnetic and topological crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum materials for nanosensing and fault-tolerant quantum computing

New concepts of symmetry related to topological order emerged from the discovery of the fractional quantum Hall effect and high-temperature superconductivity in strongly correlated electron systems. This led to the study of quantum materials-- materials exhibiting emergent quantum phenomena with no classical analogues. While these materials have engendered exciting basic materials science and physics, realizing novel devices is a key challenge in the field. The goal of this proposal is to harness the unique properties of topological materials for quantum computing and quantum sensing applications. In this project, we investigated a variety of topological superconducting platforms and identified three technologies that can benefit from their quantum properties: quantum memory, single-photon detection, and non reciprocal electronics. The platforms developed in this work will be broadly useful to National Security and Basic Science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

Abstract Point defect qubits in semiconductors have demonstrated their outstanding capabilities for high spatial resolution sensing generating broad multidisciplinary interest. Hexagonal boron nitride (hBN) hosting point defect qubits have recently opened up new horizons for quantum sensing by implementing sensing foils. The sensitivity of point defect sensors in hBN is currently limited by the linewidth of the magnetic resonance signal, which is broadened due to strong hyperfine couplings. Here, we report on a vacancy-related spin qubit with an inherently low symmetry configuration, the VB2 center, giving rise to a reduced magnetic resonance linewidth at zero magnetic fields. The VB2 center is also equipped with a classical memory that can be utilized for storing population information. Using scanning transmission electron microscopy imaging, we confirm the existence of the VB2 configuration in free-standing monolayer hBN.

Chemistry↗
DOE OSTI2023

Measurement-based quantum simulation of Abelian lattice gauge theories

Numerical simulation of lattice gauge theories is an indispensable tool in high energy physics, and their quantum simulation is expected to become a major application of quantum computers in the future. In this work, for an Abelian lattice gauge theory in d d spacetime dimensions, we define an entangled resource state (generalized cluster state) that reflects the spacetime structure of the gauge theory. We show that sequential single-qubit measurements with the bases adapted according to the former measurement outcomes induce a deterministic Hamiltonian quantum simulation of the gauge theory on the boundary. Our construction includes the (2+1) ( 2 + 1 ) -dimensional Abelian lattice gauge theory simulated on three-dimensional cluster state as an example, and generalizes to the simulation of Wegner’s lattice models M_{(d,n)} M ( d , n ) that involve higher-form Abelian gauge fields. We demonstrate that the generalized cluster state has a symmetry-protected topological order with respect to generalized global symmetries that are related to the symmetries of the simulated gauge theories on the boundary.Our procedure can be generalized to the simulation of Kitaev’s Majorana chain on a fermionic resource state. We also study the imaginary-time quantum simulation with two-qubit measurements and post-selections, and a classical-quantum correspondence, where the statistical partition function of the model M_{(d,n)} M ( d , n ) is written as the overlap between the product of two-qubit measurement bases and the wave function of the generalized cluster state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Symmetry breaking/symmetry preserving circuits and symmetry restoration on quantum computers

In this article, we discuss some aspects related to the symmetries of a quantum many-body problem when trying to treat it on a quantum computer. Several features related to symmetry conservation, symmetry breaking, and possible symmetry restoration are reviewed. After briefly discussing some of the standard symmetries relevant for many-particle systems, we discuss the advantage of encoding some symmetries directly in quantum ansätze, especially to reduce the quantum register size. It is, however, well-known that the use of symmetry-breaking states can also be a unique way to incorporate specific internal correlations when a spontaneous symmetry breaking occurs. These aspects are discussed in the quantum computing context. Ultimately, an accurate description of quantum systems can be achieved only when the initially broken symmetries are properly restored. We review several methods explored previously to perform symmetry restoration on a quantum computer, for instance, the ones based on symmetry filtering by quantum phase estimation and by an iterative independent set of Hadamard tests. We propose novel methods that pave the new directions to perform symmetry restoration, like those based on the purification of the state employing the linear combination of unitaries (LCU) approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Symmetry Control of Unconventional Spin–Orbit Torques in IrO 2

Abstract Spin–orbit torques generated by a spin current are key to magnetic switching in spintronic applications. The polarization of the spin current dictates the direction of switching required for energy‐efficient devices. Conventionally, the polarizations of these spin currents are restricted to be along a certain direction due to the symmetry of the material allowing only for efficient in‐plane magnetic switching. Unconventional spin–orbit torques arising from novel spin current polarizations, however, have the potential to switch other magnetization orientations such as perpendicular magnetic anisotropy, which is desired for higher density spintronic‐based memory devices. Here, it is demonstrated that low crystalline symmetry is not required for unconventional spin–orbit torques and can be generated in a nonmagnetic high symmetry material, iridium dioxide (IrO 2 ), using epitaxial design. It is shown that by reducing the relative crystalline symmetry with respect to the growth direction large unconventional spin currents can be generated and hence spin–orbit torques. Furthermore, the spin polarizations detected in (001), (110), and (111) oriented IrO 2 thin films are compared to show which crystal symmetries restrict unconventional spin transport. Understanding and tuning unconventional spin transport generation in high symmetry materials can provide a new route towards energy‐efficient magnetic switching in spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Plasmon excitations in chemically heterogeneous nanoarrays

The capability of collective excitations, such as localized surface plasmon resonances, to produce a versatile spectrum of optical phenomena is governed by the interactions within the collective and single-particle responses in the finite system. In many practical instances, plasmonic metallic nanoparticles and arrays are either topologically or chemically heterogeneous, which affects both the constituent transitions and their interactions. Here, the formation of collective excitations in weakly Cu- and Pd-doped Au nanoarrays is described using time-dependent density functional theory. The additional impurity-induced modes in the optical response can be thought to result from intricate interactions between separated excitations or transitions. In this work, we investigate the heterogeneity at the impurity level, the symmetry aspects related to the impurity position, and the influence of the impurity position on the confinement phenomena. The chemically rich and symmetry-dependent quantum mechanical effects are analyzed with transition contribution maps demonstrating the possibility to develop nanostructures with more controlled collective properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Dirac lines and loop at the Fermi level in the time-reversal symmetry breaking superconductor LaNiGa 2

Unconventional superconductors have Cooper pairs with lower symmetries than in conventional superconductors. In most unconventional superconductors, the additional symmetry breaking occurs in relation to typical ingredients such as strongly correlated Fermi liquid phases, magnetic fluctuations, or strong spin-orbit coupling in noncentrosymmetric structures. In this article, we show that the time-reversal symmetry breaking in the superconductor LaNiGa 2 is enabled by its previously unknown topological electronic band structure, with Dirac lines and a Dirac loop at the Fermi level. Two symmetry related Dirac points even remain degenerate under spin-orbit coupling. These unique topological features enable an unconventional superconducting gap in which time-reversal symmetry can be broken in the absence of other typical ingredients. Our findings provide a route to identify a new type of unconventional superconductors based on nonsymmorphic symmetries and will enable future discoveries of topological crystalline superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

One dimensional staggered bosons, clock models, and their noninvertible symmetries

We study systems of staggered boson Hamiltonians in a one dimensional lattice and in particular how the translation symmetry by one unit in these systems is in reality a noninvertible symmetry closely related to T-duality. We also study the simplest systems of clock models derived from these staggered boson Hamiltonians. We show that the noninvertible symmetries of these lattice models together with the discrete Z N symmetry predict that these are critical points with a U ( 1 ) current algebra at c = 1 and radius 2 N whenever N > 4 . We also present an independent computation of this value that arises directly from the staggered boson variables and does not use these additional symmetries. We also present a theoretical estimate of the values of critical coupling constants away from the self-dual symmetry point in these clock models. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

Relations between anomalous dimensions in the Regge limit

We extend the recent formalism developed for computing rapidity anomalous dimension of form factors using unitarity to the problem of high-energy near forward scattering. By combining the factorization of 2 → 2 scattering in the effective field theory (EFT) for Glauber operators with definite signature amplitudes, we derive an expression that relates anomalous dimensions (including Regge trajectories) to cut amplitudes, leading to significant computational simplifications. We demonstrate this explicitly by computing the one and two-loop Regge trajectories. Our formalism can also be used to bootstrap anomalous dimensions of operators not related by symmetries. As an example, we show that the full anomalous dimensions (including both the Regge pole and cut pieces) of the two Glauber exchange anti-symmetric octet operator, can be determined from the anomalous dimension of the single Glauber exchange operator. Many other such relations exist between other color channels at each order in α.

Effective Field Theories↗