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At least 343 records · Page 19

Multi-orbital-phase and Multiband Characterization of Exoplanetary Atmospheres with Reflected Light Spectra

Direct imaging of widely separated exoplanets from space will obtain their reflected light spectra and measure atmospheric properties. Previous calculations have shown that a change in the orbital phase would cause a spectral signal, but whether this signal may be used to characterize the atmosphere has not been shown. We simulate starshade-enabled observations of the planet 47 UMa b, using the present most realistic simulator Starshade Imaging Simulation Toolkit for Exoplanet Reconnaissance to estimate the uncertainties due to residual starlight, solar glint, and exozodiacal light. We then use the Bayesian retrieval algorithm ExoReL{sup R} to determine the constraints on the atmospheric properties from observations using a Roman- or Habitable Exoplanet Observatory (HabEx)-like telescope, comparing the strategies to observe at multiple orbital phases or in multiple wavelength bands. With a ∼20% bandwidth in 600–800 nm on a Roman-like telescope, the retrieval finds a degenerate scenario with a lower gas abundance and a deeper or absent cloud than the truth. Repeating the observation at a different orbital phase or at a second 20% wavelength band in 800–1000 nm, with the same integration time and thus degraded signal-to-noise ratio (S/N), would effectively eliminate this degenerate solution. Single observation with a HabEx-like telescope would yield high-precision constraints on the gas abundances and cloud properties, without the degenerate scenario. These results are also generally applicable to high-contrast spectroscopy with a coronagraph with a similar wavelength coverage and S/N, and can help design the wavelength bandwidth and the observation plan of exoplanet direct-imaging experiments in the future.

79 ASTRONOMY AND ASTROPHYSICS↗

A Mini-Neptune and a Radius Valley Planet Orbiting the Nearby M2 Dwarf TOI-1266 in Its Venus Zone: Validation with the Habitable-zone Planet Finder

We report on the validation of two planets orbiting the nearby (36 pc) M2 dwarf TOI-1266 observed by the TESS mission. This system is one of a few M dwarf multiplanet systems with close-in planets where the inner planet is substantially larger than the outer planet. The inner planet is sub-Neptune-sized (R = 2.46 ± 0.08 R ⊕ ) with an orbital period of 10.9 days, while the outer planet has a radius of 1.67 -0.11 +0.09 R ⊕ and resides in the exoplanet radius valley—the transition region between rocky and gaseous planets. With an orbital period of 18.8 days, the outer planet receives an insolation flux of 2.4 times that of Earth, similar to the insolation of Venus. Using precision near-infrared radial velocities with the Habitable-zone Planet Finder Spectrograph, we place upper mass limits of 15.9 and 6.4 M ⊕ at 95% confidence for the inner and outer planet, respectively. A more precise mass constraint of both planets, achievable with current radial velocity instruments given the host star brightness (V = 12.9, J = 9.7), will yield further insights into the dominant processes sculpting the exoplanet radius valley.

79 ASTRONOMY AND ASTROPHYSICS↗

S $^{5}$: The Orbital and Chemical Properties of One Dozen Stellar Streams

We report the kinematic, orbital, and chemical properties of 12 stellar streams with no evident progenitors using line-of-sight velocities and metallicities from the Southern Stellar Stream Spectroscopic Survey (S $^{5}$), proper motions from Gaia EDR3, and distances derived from distance tracers or the literature. This data set provides the largest homogeneously analyzed set of streams with full 6D kinematics and metallicities. All streams have heliocentric distances between ∼10 and 50 kpc. The velocity and metallicity dispersions show that half of the stream progenitors were disrupted dwarf galaxies (DGs), while the other half originated from disrupted globular clusters (GCs), hereafter referred to as DG and GC streams. Based on the mean metallicities of the streams and the mass–metallicity relation, the luminosities of the progenitors of the DG streams range between those of Carina and Ursa Major I (−9.5 ≲ M $_{V}$ ≲ −5.5). Four of the six GC streams have mean metallicities of Fe/H < −2, more metal poor than typical Milky Way (MW) GCs at similar distances. Interestingly, the 300S and Jet GC streams are the only streams on retrograde orbits in our dozen-stream sample. Finally, we compare the orbital properties of the streams with known DGs and GCs in the MW, finding several possible associations. Some streams appear to have been accreted with the recently discovered Gaia–Enceladus–Sausage system, and others suggest that GCs were formed in and accreted together with the progenitors of DG streams whose stellar masses are similar to those of Draco to Carina (∼10$^{5}$–10$^{6}$ M $_{⊙}$).

79 ASTRONOMY AND ASTROPHYSICS↗

The Global Structure of the Milky Way’s Stellar Halo Based on the Orbits of Local Metal-poor Stars

We analyze the global structure of the Milky Way (MW)'s stellar halo, including its dominant subcomponent, Gaia-Sausage-Enceladus (GSE). The method for reconstructing the global distribution of this old stellar component is to employ the superposition of the orbits covering the large MW's space, where each of the orbit-weighting factors is assigned following the probability that the star is located at its currently observed position. The selected local, metal-poor sample with [Fe/H] <–1, using Gaia Early Data Release 3 and Sloan Digital Sky Survey Data Release 16, shows that the global shape of the halo is systematically rounder at all radii in more metal-poor ranges, such that an axial ratio, q, is nearly 1 for [Fe/H] <–2.2 and ~0.7 for –1.4 < [Fe/H] < –1.0. It is also found that a halo in the relatively metal-rich range of [Fe/H] >–1.8 actually shows a boxy/peanut-like shape, suggesting a major merger event. The distribution of azimuthal velocities shows a disk-like flattened structure at –1.4 < [Fe/H] < –1.0, which is thought to be the metal-weak thick disk. For the subsample of stars showing GSE-like kinematics, at [Fe/H] >–1.8, its global density distribution has an axis ratio of 0.9, which is more spherical than the general halo sample, and an outer ridge at r ~ 20 kpc. This spherical shape is consistent with the features of accreted halo components, and the ridge suggests that the orbit of GSE's progenitor had an apocenter of ~20 kpc. Implications for the formation of the stellar halo are also presented.

79 ASTRONOMY AND ASTROPHYSICS↗

Distinguishing Orbiting and Infalling Dark Matter Particles with Machine Learning

Dark matter halos are typically defined as spheres that enclose some overdensity, but these sharp, somewhat arbitrary boundaries introduce nonphysical artifacts such as backsplash halos, pseudo-volution, and an incomplete accounting of halo mass. A more physically motivated alternative is to define halos as the collection of particles that are physically orbiting within their potential well. However, existing methods to classify particles as orbiting or infalling suffer from trade-offs between accuracy, computational cost, and generalizability across cosmologies. We present an efficient, yet accurate, supervised machine learning approach using decision trees. The classification is based on only the particle radii and velocities at two epochs. Compared to detailed analysis of particle trajectories, we find that our model matches the classification of 97% of particles. Consequently, we are able to quickly and accurately reproduce the density profiles of the orbiting and infalling components out to many virial radii. We demonstrate that our model generalizes to a significantly different cosmology that lies outside the training data set. We make publicly available both our final model and the code to train similar models.

79 ASTRONOMY AND ASTROPHYSICS↗

Spin-stabilized orbital rocket guidance

Technologies for guidance of a spin-stabilized orbital rocket are described herein. The spin-stabilized rocket includes a guidance controller. The guidance controller computes parameters of a burn of a second-stage engine of the rocket to reach a desired nominal orbit subsequent to burnout of the first stage of the rocket. The guidance controller computes the burn parameters of the second-stage engine based upon one or more desired orbit parameters and a current position and velocity of the rocket. The computation of the burn parameters is based upon a simulated point-mass model of the motion of the rocket. The guidance controller then controls the rocket to initiate a second-stage burn having the computed burn parameters.

Gilkey, Jeffrey C.↗

Dark matter energy exchange in stars orbiting supermassive black holes

Stars on tight orbits around the supermassive black hole at the Galactic Center pass through regions where the dark matter~(DM) density may be strongly enhanced. We compute the orbit-averaged DM-induced energy exchange for S4714 as an example. It is a star on an exceptionally close and relativistic orbit around Sagittarius~A*. For a spiked dark matter profile, the exchange reaches the stellar luminosity at $σ_{χp} \sim 10^{-36}~\mathrm{cm}^2$ for MeV-GeV masses and $σ_{χe} \sim 5\times10^{-38}~\mathrm{cm}^2$ for sub-MeV masses, opening a new annihilation-free route toward dark-star phases. These cross sections lie within the range predicted by freeze-in scenarios and are consistent with cosmic-ray--boosted and solar-reflection dark matter constraints.

Meighen-Berger, Stephan A. [Iowa U.] (ORCID:000000↗

Relativistic Density Functional NMR Tensors Analyzed with Spin–free Localized Molecular Orbitals

The implementation of fast relativistic methods based on density functional theory, in conjunction with localized molecular orbital (LMO) based analysis, allows straightforward interpretations of NMR parameters in terms of contributions from core shells, lone pairs, and bonds, for compounds containing elements from across the periodic table. We present a conceptual review of a frequently used LMO analysis of NMR parameters calculated in the presence of spin-orbit interactions and other relativistic effects. An accompanying example focuses on the 15 N shielding in a heavy metal complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spin-phonon resonances in nearly polar metals with spin-orbit coupling

In metals in the vicinity of a polar transition, interactions between electrons and soft phonon modes remain to be determined. Here we explore the consequences of spin-orbit assisted electron-phonon coupling on the collective modes of such nearly polar metals in the presence of magnetic field. We find that the soft polar phonon hybridizes with spin-flip electronic excitations of the Zeeman-split bands leading to an anticrossing. The associated energy splitting allows for an unambiguous determination of the strength of the spin-orbit mediated coupling to soft modes in polar metals by spectroscopic experiments. Here, the approach to the polar transition is reflected by the softening of the effective g factor of the hybridized spin-flip mode. Analyzing the static limit, we find that the polar order parameter can be oriented by magnetic field. This provides possibilities for alternative switching protocols in polar metallic materials. We demonstrate that the effects we predict can be observed with current experimental techniques and discuss promising material candidates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spin orbit torque in ferromagnet/topological-quantum-material heterostructures

The main objective of this proposal was to investigate the spin-orbital driven phenomena in topological insulator (TI)/ferromagnet (FM) or transition metal (TM) heterostructures. In particularly, we tried to utilize the spin-momentum locking properties on the surface of TIs to achieve ideal spin-orbit torques (SOTs). In practice, we found that the surface properties have been greatly modified, resulting in much more complicated magneto-transport behaviors than what is expected in SOT-driven magnetotransport. Through systematic and extended investigations, we start to unravel that the nonlinear magnetotransport properties, which was, in the past, mainly attributed to SOT-driven phenomena, can be used to infer the modification of the electronic band structures of TIs and spin textures in FMs which are closely related with charge-spin interconversion phenomena. Regarding the band structures In TIs, we find under electrostatic perturbations imposed by deposition of nonmagnetic TMs, the quantum well states formed on the surface of TIs develop substantial Rashba spin-splitting, which is detected as a bilinear magnetoresistance (BMR). Under magnetic perturbations, the nonlinear planar Hall effect (NPHE) in the topological surface states is greatly enhanced, possibly reflecting the modified surface band structure due to time-reversal symmetry breaking. In a double HM/FM heterostructure where the magnetic anisotropy can be robustly tuned, we observed second-harmonic Hall voltage responses corresponding to domain wall structures with fixed chirality, stabilized by interfacial Dzyaloshinskii–Moriya interaction (DMI). In addition, in the linear transport regime, we utilized inverse-SHE-induced anomalous Hall effect in Pt to probe the exchange bias on the surface of a doped magnetic insulator Tm 3 Fe 5 O 12 .

36 MATERIALS SCIENCE↗

Opening the Bandgap of Metallic Half-Heuslers via the Introduction of d–d Orbital Interactions

Half-Heusler compounds with semiconducting behavior have been developed as high-performance thermoelectric materials for power generation. Many half-Heusler compounds also exhibit metallic behavior without a bandgap and thus inferior thermoelectric performance. Here, taking metallic half-Heusler MgNiSb as an example, a bandgap opening strategy is proposed by introducing the d–d orbital interactions, which enables the opening of the bandgap and the improvement of the thermoelectric performance. The width of the bandgap can be engineered by tuning the strength of the d–d orbital interactions. The conduction type and the carrier density can also be modulated in the Mg 1- x Ti x NiSb system. Both improved n-type and p-type thermoelectric properties are realized, which are much higher than that of the metallic MgNiSb. The proposed bandgap opening strategy can be employed to design and develop new half-Heusler semiconductors for functional and energy applications.

36 MATERIALS SCIENCE↗

Separation of Artifacts from Spin–Torque Ferromagnetic Resonance Measurements of Spin–Orbit Torque for the Low–Symmetry Van der Waals Semi–Metal ZrTe 3

Spin-orbit torques generated by exfoliated layers of the low-symmetry semi-metal ZrTe 3 are measured using the spin-torque ferromagnetic resonance (ST-FMR) technique. When the ZrTe 3 has a thickness greater than about 10 nm, artifacts due to spin pumping and/or resonant heating can cause the standard ST-FMR analysis to overestimate the true magnitude of the torque efficiency by as much as a factor of 30, and to indicate incorrectly that the spin-orbit torque depends strongly on the ZrTe 3 layer thickness. Artifact-free measurements can still be achieved over a substantial thickness range by the method developed recently to detect ST-FMR signals in the Hall geometry as well as the longitudinal geometry. ZrTe 3 /Permalloy samples generate a conventional in-plane anti-damping spin torque efficiency ξ$^{FL}_{∥}$ = 0.014 ± 0.004, and an unconventional in-plane field-like torque efficiency |ξ$^{FL}_{∥}$| = 0.003 ± 0.001. As a result, the out-of-plane anti-damping torque is negligible. It is suggested that artifacts similarly interfere with the standard ST-FMR analysis for other van der Waals samples thicker than about 10 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

The development of energy-efficient hydrogen production technologies represents a critical pathway toward achieving global carbon neutrality objectives. This work provides fundamental insights into overcoming catalyst passivation challenges in sulfide oxidation reaction (SOR)-coupled hydrogen evolution reaction (HER) systems through precise orbital hybridization engineering. Our theoretical simulations reveal that sulfur-passivated ruthenium surfaces can effectively modulate d-p orbital hybridization, significantly reduce d-electron activity while stabilizing long-chain S 8 species and decreasing intermediate adsorption energies. Furthermore, metal carbides/ruthenium heterostructure (MC/Ru, M = V, Mo, W) was designed to achieve simultaneous optimization of both HER (∆G H* = −0.11 eV) and SOR (∆G RDS = 1.51 eV) via work-function-mediated interfacial electron transfer, which effectively tailors surface electronic states. Guided by theoretical predictions, we successfully synthesized a series of metal carbides/ruthenium/nitrogen-doped carbon catalysts based on a solid-phase reaction and designated as MC/Ru@NC (M = V, Mo, W). The optimized VC/Ru@NC catalyst exhibits exceptional performance in a membrane-free two-electrode system, achieving an ultralow cell voltage of 0.76 V at 200 mA cm −2 with outstanding stability over 1600 h, while maintaining 97.5 % Faradaic efficiency for hydrogen production and 73.8 % sulfur recovery efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An energy-conserving and asymptotic-preserving charged-particle orbit implicit time integrator for arbitrary electromagnetic fields

Here we present a new implicit asymptotic preserving time integration scheme for charged-particle orbit computation in arbitrary electromagnetic fields. The scheme is built on the Crank-Nicolson integrator and continues to recover full-orbit motion in the small time-step limit, but also recovers all the first-order guiding center drifts as well as the correct gyroradius when stepping over the gyration time-scale. In contrast to previous efforts in this direction, the new scheme also features exact energy conservation. In the derivation of the scheme, we find that a new numerical time-scale is introduced. This scale is analyzed and the resulting restrictions on time-step are derived. Based on this analysis, we develop an adaptive time-stepping strategy the respects these constraints while stepping over the gyration scale when physically justified. It is shown through numerical tests on single-particle motion that the scheme's energy conservation property results in tremendous improvements in accuracy, and that the scheme is able to transition smoothly between magnetized and unmagnetized regimes as a result of the adaptive time-stepping.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Recent improvements in beam orbit feedback at NSLS-II

This paper discusses improvements made to the fast orbit feedback (FOFB) system at NSLS-II in 2019. We first characterized the system by measuring the transfer function and the closed-loop gain of the system. We also constructed a model to predict the performance, which was based on physical behaviors. After finding and fixing the sources of the latency, we improved the closed-loop gain’s bandwidth from 250 Hz to 400 Hz in the horizontal plane and 250 Hz to 300 Hz in the vertical plane. As a result, the orbit beam instability improved by 30% and 10% in the horizontal and vertical planes, respectively.

36 MATERIALS SCIENCE↗

Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

We present an efficient, asymptotically linear-scaling implementation of the canonically O(N 8 ) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO–CCSDT, uses the converged coupled-cluster amplitudes from a preceding DLPNO–CCSD(T) computation as a starting point for the solution of the CCSDT equations in the local natural orbital basis. To simplify the working equations, we t1-dress our two-electron integrals and Fock matrices, allowing our equations to take on the form of CCDT. With appropriate parameters, our method can recover more than 99.99% of the total canonical CCSDT correlation energy. In addition, we demonstrate that our method consistently yields sub-kJ mol –1 errors in relative energies when compared to canonical CCSDT, and, likewise, when computing the difference between CCSDT and CCSD(T). Finally, to highlight the low scaling of our algorithm, we present timings on linear alkanes (up to 30 carbons and 730 basis functions) and water clusters (up to 131 water molecules and 3144 basis functions).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO–CCSDTQ)

In this work, we implement a local pair natural orbitalbased coupled-cluster method through the full treatment of quadruple excitations (CCSDTQ). The domain-based local pair natural orbital (DLPNO) approach, which has successfully been applied to lower levels of coupled-cluster theory, is utilized in our algorithm, and thus our algorithm is called DLPNO-CCSDTQ. For simplicity in the working equations and in the implementation, we t 1 -dress the twoelectron integrals as well as Fock matrix elements. Our method can recover CCSDTQ-CCSDT and CCSDTQ-CCSDT(Q) energy differences on the order of 0.01−0.05 kcal mol −1 , even at a loose quadruples natural orbital (QNO) occupation number cutoff of 3.33 × 10 −6 . To highlight the capabilities of our code and its potential future applications, we showcase computations that would be intractable with canonical CCSDTQ, such as the benzene dimer, (H 2 O) 17 , and adamantane. With sufficient computing resources, computations up to 15 heavy atoms (40 atoms overall) may be feasible for fully bonded 3D systems.

Cluster chemistry↗