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At least 1,621 records · Page 90

Low-energy Scattering and Effective Interactions of Two Baryons at $m_{\pi}\sim$ 450 MeV from Lattice Quantum Chromodynamics

The interactions between two octet baryons are studied at low energies using lattice QCD (LQCD) with larger-than-physical quark masses corresponding to a pion mass of $m_{\pi}\sim 450$ MeV and a kaon mass of $m_{K}\sim 596$ MeV. The two-baryon systems that are analyzed range from strangeness $S=0$ to $S=-4$ and include the spin-singlet and triplet $NN$, $\Sigma N$ ($I=3/2$), and $\Xi\Xi$ states, the spin-singlet $\Sigma\Sigma$ ($I=2$) and $\Xi\Sigma$ ($I=3/2$) states, and the spin-triplet $\Xi N$ ($I=0$) state. The $s$-wave scattering phase shifts, low-energy scattering parameters, and binding energies when applicable, are extracted using L\"uscher's formalism. While the results are consistent with most of the systems being bound at this pion mass, the interactions in the spin-triplet $\Sigma N$ and $\Xi\Xi$ channels are found to be repulsive and do not support bound states. Using results from previous studies at a larger pion mass, an extrapolation of the binding energies to the physical point is performed and is compared with experimental values and phenomenological predictions. The low-energy coefficients in pionless EFT relevant for two-baryon interactions, including those responsible for $SU(3)$ flavor-symmetry breaking, are constrained. The $SU(3)$ symmetry is observed to hold approximately at the chosen values of the quark masses, as well as the $SU(6)$ spin-flavor symmetry, predicted at large $N_c$. A remnant of an accidental $SU(16)$ symmetry found previously at a larger pion mass is further observed. The $SU(6)$-symmetric EFT constrained by these LQCD calculations is used to make predictions for two-baryon systems for which the low-energy scattering parameters could not be determined with LQCD directly in this study, and to constrain the coefficients of all leading $SU(3)$ flavor-symmetric interactions, demonstrating the predictive power of two-baryon EFTs matched to LQCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Nonadiabatic Electronic Energy Transfer in Chemical Oxygen-Iodine Laser: Powered by Derivative Coupling or Spin-Orbit Coupling?

Derivative couplings near a conical intersection and spin-orbit couplings between different spin states are known to facilitate nonadiabatic transitions in molecular systems. In this report, we investigate a prototypical electronic energy transfer process, I( 2 P 3/2 )+O 2 (a 1 Δ g )→I( 2 P 1/2 )+ O 2 (X 3 Σ g - ), which is of great importance for the chemical oxygen-iodine laser. To understand the nonadiabatic dynamics, this multistate process is investigated in full dimensionality with quantum wave packets using diabatic potential energy surfaces coupled by both derivative and spin-orbit couplings, all determined from first principles. A near quantitative agreement with structural, energetic, and kinetic measurements is achieved. Detailed analyses suggest that the nonadiabatic dynamics is largely controlled by derivative coupling near conical intersections, which leads to a small effective barrier and hence a slightly positive temperature dependence of the rate coefficient. The new findings should extend our understanding of energy transfer, provide a quantitative basis for numerical simulations of the chemical oxygen-iodine laser, and have important implications in other electronic energy transfer processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF

In the full optimized reaction space and valence-complete active space self-consistent field (vCAS) methods, a set of active orbitals is defined as the union of the valence orbitals on the atoms, all possible configurations involving the active orbitals are generated, and the orbitals and configuration coefficients are self-consistently optimized. Such wave functions have tremendous flexibility, which makes these methods incredibly powerful but can also lead to inconsistencies in the description of the electronic structure of molecules. In this paper, the problems that can arise in vCAS calculations are illustrated by calculations on the BH and BF molecules. BH is well described by the full vCAS wave function, which accounts for molecular dissociation and 2s–2p near-degeneracy in the boron atom. The same is not true for the full vCAS wave function for BF. There is mixing of core and active orbitals at short internuclear distances and swapping of core and active orbitals at large internuclear distances. In addition, the virtual 2π orbitals, which were included in the active space to account for the 2s–2p near degeneracy effect, are used instead to describe radial correlation of the electrons in the F2pπ-like pairs. Although the above changes lead to lower vCAS energies, they lead to higher vCAS+1+2 energies as well as irregularities and/or discontinuities in the potential energy curves. All of the above problems can be addressed by using the spin-coupled generalized valence bond-inspired vCAS wave function for BF, which includes only a subset of the atomic valence orbitals in the active space.

Xu, Lu T. (ORCID:0000000182064902)↗

Structure transition and zigzag magnetic order in Ir/Rh-substituted honeycomb lattice α - RuCl 3

Here, we report magnetization and neutron diffraction studies on crystal and magnetic structures of Ir- and Rh-substituted honeycomb lattice α-RuCl 3 . The iridium or rhodium atoms are distributed at the Ru site with little structural modification. Both systems undergo a room-temperature monoclinic C2/m to low-temperature trigonal $R\bar{3}$ phase transformation with a large recoverable hysteresis. At low temperature, a zigzag spin order is observed with the same characteristic wave vector (0,0.5,1) as in the parent α-RuCl 3 . Detailed magnetic structure refinement reveals an ordered moment of 0.32(5)µB/Ru and an upper boundary of canting angle of 15(4)º away from the basal plane at 5 K for the 10% Ir-substituted α-RuCl 3 , which is different from the 0.45–0.73 µB/Ru and 32°–48° canting angle reported in the parent compound α-RuCl 3 . The observation of unchanged RuCl 6 local octahedral environment, reduced ordered magnetic moment size and canting angle compared to previously reported highlights the potential to study quantum spin-liquid behavior through nonmagnetic ion doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A 12 MINUTE ORBITAL PERIOD DETACHED WHITE DWARF ECLIPSING BINARY

We have discovered a detached pair of white dwarfs (WDs) with a 12.75 minute orbital period and a 1315 km s{sup -1} radial velocity amplitude. We measure the full orbital parameters of the system using its light curve, which shows ellipsoidal variations, Doppler boosting, and primary and secondary eclipses. The primary is a 0.25 M{sub sun} tidally distorted helium WD, only the second tidally distorted WD known. The unseen secondary is a 0.55 M{sub sun} carbon-oxygen WD. The two WDs will come into contact in 0.9 Myr due to loss of energy and angular momentum via gravitational wave radiation. Upon contact the systems may merge (yielding a rapidly spinning massive WD), form a stable interacting binary, or possibly explode as an underluminous Type Ia supernova. The system currently has a gravitational wave strain of 10{sup -22}, about 10,000 times larger than the Hulse-Taylor pulsar; this system would be detected by the proposed Laser Interferometer Space Antenna gravitational wave mission in the first week of operation. This system's rapid change in orbital period will provide a fundamental test of general relativity.

79 ASTRONOMY AND ASTROPHYSICS↗

Tests of General Relativity with Binary Black Holes from the second LIGO–Virgo Gravitational-Wave Transient Catalog

Gravitational waves enable tests of general relativity in the highly dynamical and strong-field regime. Using events detected by LIGO-Virgo up to 1 October 2019, we evaluate the consistency of the data with predictions from the theory. We first establish that residuals from the best-fit waveform are consistent with detector noise, and that the low- and high-frequency parts of the signals are in agreement. We then consider parametrized modifications to the waveform by varying post-Newtonian and phenomenological coefficients, improving past constraints by factors of ∼2; we also find consistency with Kerr black holes when we specifically target signatures of the spin-induced quadrupole moment. Looking for gravitational-wave dispersion, we tighten constraints on Lorentz-violating coefficients by a factor of ∼2.6 and bound the mass of the graviton to m(g)≤1.76 x 10^(-23) eV/sq. c with 90% credibility. We also analyze the properties of the merger remnants by measuring ringdown frequencies and damping times, constraining fractional deviations away from the Kerr frequency to δ{\hat {f}}(220)=0.03(+0.38,-0.35) for the fundamental quadrupolar mode, and δ{\hat {f}}(221)=0.04(+0.27,-0.32) for the first overtone; additionally, we find no evidence for postmerger echoes. Finally, we determine that our data are consistent with tensorial polarizations through a template-independent method. When possible, we assess the validity of general relativity based on collections of events analyzed jointly. We find no evidence for new physics beyond general relativity, for black hole mimickers, or for any unaccounted systematics.

R. Abbott↗

Momentum-space Argonne V18 interaction

This paper gives a momentum-space representation of the Argonne V18 potential as an expansion in products of spin-isospin operators with scalar coefficient functions of the momentum transfer. Two representations of the scalar coefficient functions for the strong part of the interaction are given. One is as an expansion in an orthonormal basis of rational functions and the other as an expansion in Chebyshev polynomials on different intervals. Both provide practical and efficient representations for computing the momentum-space potential that do not require integration or interpolation. Programs based on both expansions are available as supplementary material. Analytic expressions are given for the scalar coefficient functions of the Fourier transform of the electromagnetic part of the Argonne V18. A simple method for computing the partial-wave projections of these interactions from the operator expressions is also given.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering

Understanding quantum materials—solids in which interactions among constituent electrons yield a great variety of novel emergent quantum phenomena—is a forefront challenge in modern condensed matter physics. This goal has driven the invention and refinement of several experimental methods, which can spectroscopically determine the elementary excitations and correlation functions that determine material properties. Here we focus on the future experimental and theoretical trends of resonant inelastic x-ray scattering (RIXS), which is a remarkably versatile and rapidly growing technique for probing different charge, lattice, spin, and orbital excitations in quantum materials. We provide a forward-looking introduction to RIXS and outline how this technique is poised to deepen our insight into the nature of quantum materials and of their emergent electronic phenomena. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Complete set of polarization transfer observables for the {sup 16}O(p-vector, n-vector){sup 16}F reaction at 296 MeV and 0 deg

We report measurements of the cross section and a complete set of polarization transfer observables for the {sup 16}O(p-vector, n-vector){sup 16}F reaction at a bombarding energy of T{sub p} = 296 MeV and a reaction angle of {theta}{sub lab} = 0 deg. The data are compared with distorted-wave impulse approximation calculations employing the large configuration-space shell-model (SM) wave functions. The well-known Gamow-Teller and spin-dipole (SD) states at excitation energies of E{sub x} < or approx. 8 MeV have been reasonably reproduced by the calculations except for the spin-parity J{sup {pi}} = 2{sup -} state at E{sub x} = 5.86 MeV. The SD resonance at E{sub x} {approx_equal} 9.5 MeV appears to have more J{sup {pi}} = 2{sup -} strength than J{sup {pi}} = 1{sup -} strength, consistent with the calculations. The data show significant strength in the spin-longitudinal polarized cross section ID{sub L}(0 deg.) at E{sub x} {approx_equal} 15 MeV, which indicates the existence of the J{sup {pi}} = 0{sup -} SD resonance as predicted in the SM calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Superconductivity at an antiferromagnetic quantum critical point: Role of energy fluctuations

Motivated by recent experiments reporting superconductivity only at very low temperature in a class of heavy fermion compounds, we study the impact of energy fluctuations with small momentum transfer on the pairing instability near an antiferromagnetic quantum critical point. While these fluctuations, formed by composite spin fluctuations, were proposed to explain the thermodynamic and transport properties near the quantum critical point of compounds such as YbRh 2 Si 2 and CeCu 6–x Au x at x ≈ 0.1, here they are found to strongly suppress T c of the d-wave pairing of the hot quasiparticles promoted by the spin fluctuations. Interestingly, if energy fluctuations are strong enough, they can induce triplet pairing involving the quasiparticles of the cold regions of the Fermi surface. Altogether, the opposing effects of energy and spin fluctuations lead to a suppression of T c .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum control and Berry phase of electron spins in rotating levitated diamonds in high vacuum

Levitated diamond particles in high vacuum with internal spin qubits have been proposed for exploring macroscopic quantum mechanics, quantum gravity, and precision measurements. The coupling between spins and particle rotation can be utilized to study quantum geometric phase, create gyroscopes and rotational matter-wave interferometers. However, previous efforts in levitated diamonds struggled with vacuum level or spin state readouts. To address these gaps, we fabricate an integrated surface ion trap with multiple stabilization electrodes. This facilitates on-chip levitation and, for the first time, optically detected magnetic resonance measurements of a nanodiamond levitated in high vacuum. The internal temperature of our levitated nanodiamond remains moderate at pressures below 10 -5 Torr. We have driven a nanodiamond to rotate up to 20 MHz (1.2 × 10 9 rpm), surpassing typical nitrogen-vacancy (NV) center electron spin dephasing rates. Using these NV spins, we observe the effect of the Berry phase arising from particle rotation. In addition, we demonstrate quantum control of spins in a rotating nanodiamond. These results mark an important development in interfacing mechanical rotation with spin qubits, expanding our capacity to study quantum phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Here we present the formalism and implementation for calculations of spin–orbit couplings (SOCs) using the Breit–Pauli Hamiltonian and non-relativistic wave functions described by the restricted active space configuration interaction (RASCI) method with general excitation operators of spin-conserving spin-flipping, ionizing, and electron-attaching types. The implementation is based on the application of the Wigner–Eckart theorem within the spin space, which enables the calculation of the entire SOC matrix based on the explicit calculation of just one transition between the two spin multiplets. Numeric results for a diverse set of atoms and molecules highlight the importance of a balanced treatment of correlation and adequate basis sets and illustrate the overall robust performance of RASCI SOCs. The new implementation is a useful addition to the methodological toolkit for studying spin-forbidden processes and molecular magnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)

The structural, electronic, and magnetic properties I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} are investigated firstly by using the first-principles calculations. The investigation was done using the ab initio full-potential linearized augmented plane wave (FPLAPW) method where the exchange–correlation potential was calculated with the frame of GGA and GGA+U. The theoretically predicted lattice parameters for I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} alloys are in good agreement with existing experimental measurements. The possibility of half-metallic ferromagnetism in I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te) was analyzed by electronic band structure and density of states calculations. We found that Cu{sub 2}CoGeS{sub 4}, Cu{sub 2}FeGeS{sub 4}, Cu{sub 2}FeSnS{sub 4}, and CuMn{sub 2}InSe{sub 4} compounds exhibit a complete half-metallic characteristic with a total spin moment of 3.00, 4.00, 4.00, and 10.00 μ{sub B} and direct band gap of (Eg ↑ = 0.63 eV), (Eg ↑ = 0.90 eV), (Eg ↑ = 0.31 eV), and (Eg ↓ = 1.10 eV), respectively. These results may be of interest for spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Semi-inclusive deep-inelastic scattering on a polarized spin-1 target. II. Deuteron and spectator nucleon tagging

We develop the theoretical framework for semi-inclusive deep-inelastic scattering on a polarized spin-1 target and apply it to scattering on the polarized deuteron with spectator nucleon tagging. In Part I (previous article), we present the general form of the semi-inclusive cross section and polarization observables for the spin-1 target. In Part II (this article), we consider deep-inelastic scattering on the polarized deuteron with spectator nucleon tagging as a special case of target fragmentation. Methods of light-front quantization are employed to separate nuclear and hadronic structure in the high-energy process and achieve a composite description. The light-front wave function of the polarized deuteron is obtained from a rotationally covariant three-dimensional wave function in the center-of-mass frame of the proton-neutron system. The tagged structure functions are computed in the impulse approximation. The momentum and spin distribution of the active nucleon are controlled by the deuteron polarization and the detected spectator momentum (𝐷/𝑆 wave ratio). The cross section and spin asymmetries are evaluated for general deuteron polarization (vector and tensor, longitudinal and transverse) as functions of the spectator momentum. Tensor-polarized spin asymmetries of order unity are achieved for spectator momenta of approximately 300 MeV, which select configurations with a large 𝐷 wave. Sum rules for the tagged spin structure functions are derived. The results can be used for simulations of spectator tagging in future polarized fixed-target experiments (Jefferson Lab) or at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Gravitational-wave Constraints on the Equatorial Ellipticity of Millisecond Pulsars

In this work, we present a search for continuous gravitational waves from five radio pulsars, comprising three recycled pulsars (PSR J0437-4715, PSR J0711-6830, and PSR J0737-3039A) and two young pulsars: the Crab pulsar (J0534+2200) and the Vela pulsar (J0835-4510). We use data from the third observing run of Advanced LIGO and Virgo combined with data from their first and second observing runs. For the first time, we are able to match (for PSR J0437-4715) or surpass (for PSR J0711-6830) the indirect limits on gravitational-wave emission from recycled pulsars inferred from their observed spin-downs, and constrain their equatorial ellipticities to be less than 10 -8 . For each of the five pulsars, we perform targeted searches that assume a tight coupling between the gravitational-wave and electromagnetic signal phase evolution. We also present constraints on PSR J0711-6830, the Crab pulsar, and the Vela pulsar from a search that relaxes this assumption, allowing the gravitational-wave signal to vary from the electromagnetic expectation within a narrow band of frequencies and frequency derivatives.

79 ASTRONOMY AND ASTROPHYSICS↗

Gravitational-Wave Constraints on the Equatorial Ellipticity of Millisecond Pulsars

We present a search for continuous gravitational waves from five radio pulsars, comprising three recycled pulsars (PSR J0437−4715, PSR J0711−6830, and PSR J0737−3039A) and two young pulsars: the Crab pulsar (J0534+2200) and the Vela pulsar (J0835−4510). We use data from the third observing run of Advanced LIGO and Virgo combined with data from their first and second observing runs. For the first time, we are able to match (for PSR J0437−4715) or surpass (for PSR J0711−6830) the indirect limits on gravitational-wave emission from recycled pulsars inferred from their observed spin-downs, and constrain their equatorial ellipticities to be less than 10−8. For each of the five pulsars, we perform targeted searches that assume a tight coupling between the gravitational-wave and electromagnetic signal phase evolution. We also present constraints on PSR J0711−6830, the Crab pulsar, and the Vela pulsar from a search that relaxes this assumption, allowing the gravitational-wave signal to vary from the electromagnetic expectation within a narrow band of frequencies and frequency derivatives.

R Abbott↗