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At least 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In-situ mid-circuit qubit measurement and reset in a single-species trapped-ion quantum computing system

We implement in-situ mid-circuit measurement and reset (MCMR) operations on a trapped-ion quantum computing system by using metastable qubit states in $^{171}\textrm{Yb}^+$ ions. We introduce and compare two methods for isolating data qubits from measured qubits: one shelves the data qubit into the metastable state and the other drives the measured qubit to the metastable state without disturbing the other qubits. We experimentally demonstrate both methods on a crystal of two $^{171}\textrm{Yb}^+$ ions using both the $S_{1/2}$ ground state hyperfine clock qubit and the $S_{1/2}$-$D_{3/2}$ optical qubit. These MCMR methods result in errors on the data qubit of about $2\%$ without degrading the measurement fidelity. With straightforward reductions in laser noise, these errors can be suppressed to less than $0.1\%$. The demonstrated method allows MCMR to be performed in a single-species ion chain without shuttling or additional qubit-addressing optics, greatly simplifying the architecture.

Atomic Physics (physics.atom-ph)↗
NASA NTRS1975

The electrical and magnetic properties of /TTF//I/-sub 0.71

The synthesis and transport properties of the salts (TTF) (iodine)-sub x have been investigated. These salts are quasi-one-dimensional compounds containing cation radicals only, in contrast to the cation radical-anion radical systems such as (TTF)(TCNQ). The phase diagram of (TTF)(I)-sub x is discussed, and found to consist of two nonconducting, stoichiometric phases, x = 2.0 and 3.0, and two conducting, nonstoichiometric phases, x = 0.71 and 2.3. The transport properties of (TTF)(I)-sub 0.71 are discussed in detail. This phase is highly conducting, undergoes a sharp transition to a less conducting state at 210 K, and exhibits an unusual hysteresis in some of the transport properties upon thermal cycling. The nature of the high-temperature ground state is examined.

Somoano, R. B.↗
NASA NTRS1981

A High Resolution Spectroscopic Study of the Nu2 Band of Hydrogen Sulfide and the 1-0 Band of Hydrogen Iodide

A tunable diode laser spectrometer was constructed and used to study: (1) the effects of centrifugal distortion on the transition frequencies and strengths of the nu sub 2 band of H2S, and (2) nuclear quadrupole hyperfine structure in the 1-0 band of HI. A total of 126 line frequencies and 94 line strengths in the nu sub 2 band of H2S were measured. The average accuracy of the line frequency measurements was + or - 0.0016 cm. The line strengths were measured to an average accuracy of about 3 percent. The effect of the finite spectral width of the diode laser on the measurement of line strengths is discussed. The observed H2S line frequencies were fit to Watson's AS and NS reduced Hamiltonian in both the Ir and IIIr coordinate representations in order to determine the best set of rotation distortion constants for the upper state of the nu sub 2 band. Comparisons of the observed line strengths in this band to rigid rotor line strengths are also presented. Nuclear quadrupole hyperfine structure in the low J lines of the 1-0 band of HI was observed. The upper vibrational state nuclear quadrupole coupling constant, determined from the observed splittings, was -1850 MHz + or - 12 MHz or 1.2 percent + or - 0.7 percent larger than the ground state coupling constant.

Strow, L. L.↗
NASA NTRS2018

Interferometric Imaging of Titan's HC3N, H(13)CCCN, and HCCC(15)N

We present the first maps of cyanoacetylene isotopologues in Titan's atmosphere, including H(13)CCCN and HCCC(15)N, detected in the 0.9 mm band using the Atacama Large Millimeter/submillimeter array (ALMA) around the time of Titan's (southern winter) solstice in 2017 May. The first high-resolution map of HC3N in its v(sub 7) = 1 vibrationally excited state is also presented, revealing a unique snapshot of the global HC3N distribution, free from the strong optical depth effects that adversely impact the ground-state (v = 0) map. The HC3N emission is found to be strongly enhanced over Titan's south pole (by a factor of 5.7 compared to the north pole), consistent with rapid photochemical loss of HC3N from the summer hemisphere combined with production and transport to the winter pole since the 2015 April ALMA observations. The H(13)CCCN/HCCC(15)N flux ratio is derived at the southern HC3N peak, and implies an HC3N/HCCC(15)N ratio of 67 +/- 14. This represents a significant enrichment in 15N compared with Titan's main molecular nitrogen reservoir, which has a N-14/N-15 ratio of 167, and confirms the importance of photochemistry in determining the nitrogen isotopic ratio in Titan's organic inventory.

Cordiner, M. A.↗
DOE OSTI2022

Effects of cosine tapering window on quantum phase estimation

Here, we provide a modification to the quantum phase estimation algorithm (QPEA) [Abrams and Lloyd, Phys. Rev. Lett. 83, 5162 (1999); Cleve et al., Proc. R. Soc. A 454, 339 (1998); Nielsen and Chuang, Quantum computation and quantum information, 2002.] inspired by classical windowing methods for spectral density estimation. From this modification we obtain an upper bound in the cost that implies a cubic improvement with respect to the algorithm's error rate. Numerical evaluation of the costs also demonstrates an improvement. Moreover, with similar techniques, we detail an iterative projective measurement method for ground state preparation that gives an exponential improvement over previous bounds using QPEA. Numerical tests that confirm the expected scaling behavior are also obtained. For these numerical tests we have used a lattice Thirring model as testing ground. Using well-known perturbation theory results, we also show how to more appropriately estimate the cost scaling with respect to state error instead of evolution operator error.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Without rigorous symmetry constraints, solutions to approximate electronic structure methods may artificially break symmetry. In the case of the relativistic electronic structure, if time-reversal symmetry is not enforced in calculations of molecules not subject to a magnetic field, it is possible to artificially break Kramers degeneracy in open shell systems. This leads to a description of excited states that may be qualitatively incorrect. Despite this, different electronic structure methods to incorporate correlation and excited states can partially restore Kramers degeneracy from a broken symmetry solution. For single-reference techniques, the inclusion of double and possibly triple excitations in the ground state provides much of the needed correction. Formally, however, this imbalanced treatment of the Kramers-paired spaces is a multi-reference problem, and so methods such as complete-active-space methods perform much better at recovering much of the correct symmetry by state averaging. Using multi-reference configuration interaction, any additional corrections can be obtained as the solution approaches the full configuration interaction limit. A recently proposed “Kramers contamination” value is also used to assess the magnitude of symmetry breaking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Universal Effective Charges in the 𝑠⁢𝑑 and 𝑓⁡𝑝 Shells

The 247-keV state in 54 Sc, populated in the 𝛽 decay of 54 Ca, is reported here as a nanosecond isomer with a half-life of 26.0(22) ns. The state is interpreted as the 1 + member of the 𝜋⁢𝑓 7/2 ⊗ 𝜈⁢𝑓 5/2 spin-coupled multiplet, which decays to the 3 + ,𝜋⁢𝑓 7/2 ⊗ 𝜈⁢𝑝 1/2 ground state. The new half-life corresponds to a pure 𝐸⁢2 transition with a strength of 1.93(16) W.u., providing the most precise, unambiguous 𝐵⁡(𝐸⁢2) value in the neutron-rich 𝑓⁡𝑝 region to date for a nucleus with valence protons above 𝑍 = 20. Notably, it is roughly 4 times larger than the 𝐵⁡(𝐸⁢2;1/2 − → 5/2 − ) value in 55 Ca. The results, as compared to semiempirical and ab initio shell-model calculations, indicate (1) a weak 𝑁 = 34 subshell gap relative to 𝑁 = 32, (2) a large 𝐸⁢2 enhancement in Sc as compared to Ca due to 1⁢𝑝 − 1⁢ℎ proton excitations across 𝑍 = 28, and (3) empirical effective proton and neutron charges 𝑒 𝜋 = 1.30⁢(8)⁢𝑒 and 𝑒 𝜈 = 0.452⁢(7)⁢𝑒, respectively, that are in contrast to reports of 𝑒 𝜋 ≈1.1–1.15⁢𝑒 and 𝑒 𝜈 ≈ 0.6–0.8⁢𝑒 for 𝑓⁡𝑝-shell nuclei near 𝑁 = 𝑍. Here, we demonstrate that these reports are erroneous and that, in fact, a universal set of effective charges can be used across the 𝑠⁢𝑑 and 𝑓⁡𝑝 shells.

Beta decay↗
DOE OSTI2021

Origin of the magnetic and orbital ordering in α-Sr 2 CrO 4

Motivated by recent experimental progress in transition metal oxides with the K 2 NiF 4 structure, in this study we investigate the magnetic and orbital ordering in α-Sr 2 CrO 4 . Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t 2g orbitals in α-Sr 2 CrO 4 , with the 3d 2 electronic configuration for the Cr 4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground state phase diagram for the two dimensional compound α-Sr 2 CrO 4 . We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of α-Sr 2 CrO 4 , we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound α-Sr 2 CrO 4 , in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with d xy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the d xz and d yz orbitals driving the orbital order.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Charmonium χ c 0 and χ c 2 resonances in coupled-channel scattering from lattice QCD

In order to explore the spectrum of hidden-charm scalar and tensor resonances, we study meson-meson scattering with J P C = 0 + + , 2 + + in the charmonium energy region using lattice QCD. Employing a light-quark mass corresponding to m π ≈ 391 MeV , we determine coupled-channel scattering amplitudes up to around 4100 MeV considering all kinematically relevant channels consisting of a pair of open-charm mesons or a charmonium meson with a light meson. A single isolated scalar resonance near 4000 MeV is found with large couplings to D D ¯ , D s D ¯ s and the kinematically closed D * D ¯ * channel. A single tensor resonance at a similar mass couples strongly to D D ¯ , D D ¯ * and D * D ¯ * . We compare the extracted resonances to contemporary experimental candidate states, previous lattice results and theoretical modeling. In contrast to several other studies, we do not find any significant feature in the scalar amplitudes between the ground state χ c 0 ( 1 P ) and the resonance found around 4000 MeV. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

First Measurement of 𝐴 = 4 Hypernuclei and Antihypernuclei at the LHC

In this Letter, the first evidence of the $^4_{\bar{Λ}}$$\overline{He}$ antihypernucleus is presented, along with the first measurement at the LHC of the production of (anti)hypernuclei with mass number 𝐴 = 4, specifically (anti)⁢$^4_Λ$H and (anti)⁢$^4_Λ$He. In addition, the antiparticle-to-particle ratios for both hypernuclei ($^4_{\bar{Λ}}$$\bar{H}$⁡/$^4_Λ$H and $^4_{\bar{Λ}}$$\overline{He}$/$^4_Λ$He) are shown, which are sensitive to the baryochemical potential of the strongly interacting matter created in heavy-ion collisions. The results are obtained from a data sample of central Pb-Pb collisions, collected during the 2018 LHC data taking at a center-of-mass energy per nucleon pair of $\sqrt{𝑠_{NN}}$ = 5.02 TeV. The yields measured for the average of the charge-conjugated states are found to be [0.78 ± 0.19⁢(stat) ± 0.17⁢(syst)] × 10 −6 for the (anti)⁢$^4_Λ$H and [1.08 ± 0.34⁢(stat)± 0.20⁢(syst)] × 10 −6 for the (anti)⁢$^4_Λ$He, and the measured antiparticle-to-particle ratios are in agreement with unity. The presence of (anti)⁢$^4_Λ$H and (anti)⁢$^4_Λ$He excited states is expected to strongly enhance the production yield of these hypernuclei. The yield values exhibit a combined deviation of 3.3⁢𝜎 from the theoretical ground-state-only expectation, while the inclusion of the excited states in the calculations leads to an agreement within 0.6⁢𝜎 with the present measurements. Additionally, the measured (anti)$^4_Λ$H and (anti)⁢$^4_Λ$He masses are compatible with the world-average values within the uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Isospin symmetry holds beyond the proton drip line: First observation of excited states in 55Cu

Isospin symmetry, combined with shell-model description, has long been successful in reproducing nuclear structure and predicting mirror energy differences. However, these descriptions have been primarily limited to mirror nuclei with well-bound ground states. As one approaches the proton drip line, coupling to the continuum becomes important. Despite this, little is known about medium-mass nuclei at the drip line. Here we report the measurement of the excitation energies of several unbound states in a nucleus beyond the proton drip line, 55Cu, performed via γ-ray spectroscopy at the Radioactive Isotope Beam Factory (RIKEN). Several low-lying yrast states are observed to decay predominantly by γ-ray emission. In contrast, the state–predicted to be strongly populated in the one-proton knockout reaction–is notably absent, suggesting that it decays primarily via prompt proton emission. We show that even for such an unbound system, shell-model calculations based on a harmonic oscillator potential reproduce the observed mirror energy differences remarkably well in all the observed states. Based on this result, we propose that a general pattern might emerge where, in medium-mass systems at the proton drip line, the stronger Coulomb barrier together with the centrifugal barrier effectively confines the wave functions, so that the shell model is able to describe low-lying states, enabling accurate predictions of mirror energy differences between isobaric analogue states.

Pigliapoco, S [Dipartimento di Fisica e Astronomia↗
DOE OSTI2024

Trapped-ion quantum simulation of electron transfer models with tunable dissipation

Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential role of quantum effects. Here, we experimentally simulate a paradigmatic model of molecular electron transfer using a multispecies trapped-ion crystal, where the donor-acceptor gap, the electronic and vibronic couplings, and the bath relaxation dynamics can all be controlled independently. By manipulating both the ground-state and optical qubits, we observe the real-time dynamics of the spin excitation, measuring the transfer rate in several regimes of adiabaticity and relaxation dynamics. Our results provide a testing ground for increasingly rich models of molecular excitation transfer processes that are relevant for molecular electronics and light-harvesting systems.

Science & Technology - Other Topics↗
DOE OSTI2020

N 5 -Scaling Excited-State-Specific Perturbation Theory

In this paper, we show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth-order Hamiltonian, the cost of a recently introduced perturbative correction to excited-state mean field theory can be reduced from seventh to fifth order in the system size. The (occupied) 2 (virtual) 3 asymptotic scaling matches that of ground-state second-order Møller-Plesset theory but with a significantly higher prefactor because the bottleneck is iterative: it appears in the Krylov-subspace-based solution of the linear equation that yields the first-order wave function. Here, we discuss the details of the modified zeroth-order Hamiltonian we use to reduce the cost and the automatic code generation process we used to derive and verify the cost scaling of the different terms. Overall, we find that our modifications have little impact on the method's accuracy, which remains competitive with singles and doubles equation-of-motion coupled cluster.

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

Noncollinear polar magnet Fe 2 (SeO 3 ) 3 (H 2 O) 3 with inequivalent Fe 3+ sites

The emergence of novel magnetic states becomes more likely when the inversion symmetry of the crystal field, relative to the center between two spins, is broken. We propose that placing magnetic spins in inequivalent sites in a polar lattice can promote a realization of nontrivial magnetic states and associated magnetic properties. To test our hypothesis, we study Fe 2 (SeO 3 )(H 2 O) 3 as a model system that displays two distinct Fe(1) and Fe(2) magnetic sites in a polar structure (R3c space group). At low fields μ 0 H≤ 0.06 T, the material undergoes an antiferromagnetic ordering with T N1 = 77 K and a second transition at T N2 ≈ 4 K. At μ 0 H≥ 0.06 T and 74 K ≤T≤ 76 K, a positive entropy change of ∼0.12 mJ mol −1 K −1 can be associated with a metamagnetic transition to possibly nontrivial spin states. At zero field, Fe(1) is nearly fully ordered at T≈ 25 K, while Fe(2) features magnetic frustration down to T = 4 K. The magnetic ground state, a result corroborated by single-crystal neutron diffraction and 57 Fe Mössbauer spectroscopy, is a noncollinear antiparallel arrangement of ferrimagnetic Fe(1)–Fe(2) dimers along the c-axis. The results demonstrate that placing distinct magnetic sites in a polar crystal lattice can enable a new pathway to modifying spin, orbital, and lattice degrees of freedom for unconventional magnetism.

Crystal lattices↗
DOE OSTI2021

$A$-type antiferromagnetic order and magnetic phase diagram of the trigonal Eu spin-$\frac{7}{2}$ triangular-lattice compound $\mathrm{EuSn_2As_2}$

The trigonal compound EuSn 2 As 2 was recently discovered to host Dirac surface states within the bulk band gap and orders antiferromagnetically below the N´eel temperature T N = 23.5(2) K from neutron-diffraction measurements. Here the magnetic ground state of single-crystal EuSn 2 As 2 and the evolution of its properties versus temperature T and applied magnetic field H are reported. Included are the zero-field single-crystal neutron diffraction measurements versus T, magnetization M(H, T), magnetic susceptibility χ(H, T) = M(H,T)/H, heat capacity C p (H, T), and electrical resistivity ρ(H, T) measurements. The neutron-diffraction and χ(T) measurements both indicate a collinear A-type antiferromagnetic (AFM) structure below T N , where the Eu 2+ spins S = 7/2 in a triangular ab-plane layer (hexagonal unit cell) are aligned ferromagnetically in the ab plane whereas the spins in adjacent Eu planes along the c axis are aligned antiferromagnetically. The χ(H ab , T) and χ(Hc, T) data together indicate a smooth crossover between the collinear AFM alignment and an unknown magnetic structure at H ≈ 0.12 T. Dynamic spin fluctuations up to 60 K are evident in the χ(T), Cp(T) and ρ(H, T) measurements, a temperature that is more than twice T N . The ρ(H, T) is consistent with a low-carrier-density metal with strong magnetic scattering and does not reflect a contribution of the topological state of the material as reported earlier by ARPES measurements. This observation is consistent with previous ones for other topological insulators where the chemical potential is above the Dirac point so that ARPES readily detects the surface states, whereas resistivity measurements do not. Finally, the magnetic phase diagrams for both H ∥ c and H ∥ ab in the H-T plane are constructed from the T N (H), χ(H, T), Cp(H, T), and ρ(H, T) data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

First observation of excited states in the 154 Ce 96 nucleus: Rigid rotation at Z = 58

We report new analysis of the data from measurements of γ radiation following spontaneous fission of 248 Cm and 252 Cf, performed using Eurogam2 and Gammashpere arrays, respectively, has revealed, for the first time, excited states in the neutron-rich nucleus, 154 Ce 96 . Using these fission data we have also improved uncertainties on γ-ray energies in the ground-state bands of several neutron-rich nuclei of the A≈150 mass region. The improved data provided precise systematics of the E exc (4+)/E exc (2+) ratio in the region, which indicates that in the Ce isotopic chain the rigid-rotation limit is reached at the neutron number N=96, two neutrons “later” than in the chain of Nd isotopes. The new results suggest the involvement of the proton 9/2 + [404] extruder orbital in generating nuclear deformation in the A≈150 region, analogous to the known role played by the neutron 11/2 – [505] extruder in this region. The catalytic-type action of both extruders is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Emergent Sp(3,$\mathbb{R}$) Dynamical Symmetry in the Nuclear Many-Body System from an Ab Initio Description

Ab initio nuclear theory provides not only a microscopic framework for quantitative description of the nuclear many-body system, but also a foundation for deeper understanding of emergent collective correlations. In this work, a symplectic Sp(3, $\mathbb{R}$) $\supset$ U(3) dynamical symmetry is identified in ab initio predictions, from a no-core configuration interaction approach, and found to provide a qualitative understanding of the spectrum of 7 Be. Low-lying states form an Elliott SU(3) spectrum, while an Sp(3, $\mathbb{R}$) excitation gives rise to an excited rotational band with strong quadrupole connections to the ground state band.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

The NO-NO2 system at laboratory surfaces

Experiments on formation and excitation of NO2 and NO molecules at (and near) laboratory surfaces of varying degrees of characterization are reviewed. On some transition metals NO is desorbed in the B sub 2 pi state, from which it radiates the familiar beta (B yields x) bands. In contrast while an ONO intermediate is inferred from isotope interchange measurements on platinum, neither ground state nor excited NO2 has been found to be desorbed under the relatively limited number of laboratory conditions so far investigated.

Barrett, J. L.↗