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DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Improved energies and local energies with weighted variational Monte Carlo

Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of peak probability. The wave function is uncontrolled in the tails of the probability distribution, which can limit the accuracy of the trained wave function. To improve the approximation accuracy in the probability tails, this paper interprets VMC as a gradient flow in the space of wave functions, followed by a projection step. From this perspective, arbitrary probability distributions can be used in the projection step, allowing the user to prioritize accuracy in different regions of state space. Motivated by this theoretical perspective, the paper tests a weighted VMC method on the antiferromagnetic Heisenberg model for a periodic spin chain. Compared to traditional VMC, weighted VMC reduces the error in the ground state energy by a factor of 2, and it reduces the errors in the local energies away from the mode by large factors of 10 2 –10 4 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Pion gravitational form factors in the QCD instanton vacuum. I

The pion form factors of the QCD energy-momentum tensor (EMT) are studied in the instanton liquid model (ILM) of the QCD vacuum. In this approach, the breaking of conformal symmetry is encoded in the form of stronger-than-Poisson fluctuations in the number of instantons. For the trace of the EMT, it is shown that the gluonic trace anomaly term contributes half the pion mass, with the other half coming from the quark-mass-dependent σ term. The Q 2 dependence of the form factors is governed by glueball and scalar meson exchanges. For the EMT, the spin-0 (trace) and spin-2 (traceless rank-2 tensor) form factors are computed at next-to-leading order in the instanton density using effective quark operators. Relations between the gluon and quark contributions to the EMT form factors are derived. The form factors are also expressed in terms of the pion light-front wave functions in the ILM. The results at the low resolution scale of the inverse instanton size are evolved to higher scales using the renormalization group equation. The ILM results compare well with those of recent lattice QCD calculations. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1979

Modal propagation angles in ducts with soft walls and their connection with suppressor performance

The angles of propagation of the wave fronts associated with duct modes are derived for a cylindrical duct with soft walls (acoustic suppressors) and a uniform steady flow. The angle of propagation with respect to the radial coordinate (angle of incidence on the wall) is shown to be a better correlating parameter for the optimum wall impedance of spinning modes than the previously used mode cutoff ratio. Both the angle of incidence upon the duct wall and the propagation angle with respect to the duct axis are required to describe the attenuation of a propagating mode. Using the modal propagation angles, a geometric acoustics approach to suppressor acoustic performance was developed. Results from this approximate method were compared to exact modal propagation calculations to check the accuracy of the approximate method. The results are favorable except in the immediate vicinity of the modal optimum impedance where the approximate method yields about one-half of the exact maximum attenuation.

Rice, E. J.↗

NASA NTRS1979

Modal propagation angles in ducts with soft walls and their connection with suppressor performance

Rice, E. J.↗

NASA NTRS1993

Upper limits for gravitational radiation from supermassive coalescing binaries

We report a search for waves from supermassive coalescing binaries using a 10.5 day Pioneer 10 data set taken in 1988. Depending on the time to coalescence, the initial frequency of the wave, and the length of the observing interval, a coalescing binary waveform appears in the tracking record either as a sinusoid, a 'chirp', or as a more complicated signal. We searched our data for coalescing binary waveforms in all three regimes. We successfully detected a (fortuitous) 'chirp' signal caused by the varying spin rate of the spacecraft; this nicely served as a calibration of the data quality and as a test of our analysis procedures on real data. We did not detect any signals of astronomical origin in the millihertz band to an upper limit of about 7 x 10 exp -15 (rms amplitude). This is the first time spacecraft Doppler data have been analyzed for coalescing binary waveforms, and the upper limits reported here are the best to date for any waveform in the millihertz band.

Anderson, J. D.↗

DOE OSTI2025

DOUBLY-STRANGE BARYON SPECTROSCOPY WITH THE GLUEX EXPERIMENT: GROUND STATE ¿(1320) PHOTOPRODUCTION CROSS SECTION AND PROPERTIES

In the light-quark sector, traditional quark models and, more recently, lattice QCD calculations have predicted many more baryon states than have been experimentally observed. The hyperons, baryons with strange-quark content, in particular abundantly lack these observed states, and past observations are statistically limited. For multi-strange hyperons the matter is much worse and the production mechanisms of these states in photoproduction are very poorly understood. By capitalizing on the narrow peaks, as compared to the broad and overlapping N* and ¿* states, characteristic of the lowest lying ¿ resonances, the systematic aspects of the spectrum can be analyzed. In addition, we can measure experimental observables such as the production cross section to study the production mechanisms of the ¿ resonances. By accumulating various experimental observables, this goal could be accomplished through Partial Wave Analysis (PWA). The main body of work presented in this dissertation is the physics analysis and systematic study of the production cross section for the doubly strange octet ground state baryon (¿(1320)) in the exclusive t-channel photoproduction reaction ¿p ¿ K+Y* ¿ K+(K+¿-)Y* where ¿- ¿ ¿p- and ¿ ¿ pp-. The spin quantum number of ¿(1320) is also extracted and discussed. A preliminary result to extract the mass of ¿(1320) is also explored as a result of the statistical limitations of current measurements. Furthermore, the spectrum of the excited ¿* baryons are explored and discussed in the ¿*- ¿ K-¿ decay channel. The studies on the ground state and excited ¿ baryon are performed using the GlueX Phase-I (GlueX-I) data set. We have extracted differential cross sections from seven beam photon energy bins for E¿ ¿ [6.4,11.4] GeV1 and for -t < 2.4 GeV2 in the production of K+Y*. 1Natural units (c = 1) are used for the entire body of work.

Hernandez, Jesse [Florida State Univ., Tallahassee↗

DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Atomically Resolved Acoustic Dynamics Coupled with Magnetic Order in a Van der Waals Antiferromagnet

Magnetoelastic coupling in van der Waals (vdW) magnetic materials enables a unique interplay between the spin and lattice degrees of freedom. Characterizing the elastic responses with atomic and femtosecond resolution across the magnetic transition is essential for guiding the design of magnetically tunable actuators and strain-mediated spintronic devices. Here, ultrafast X-ray diffraction employed at a free-electron laser reveals that the atomic displacements, wave vectors, and dispersion relations of acoustic phonon modes in a vdW antiferromagnet FePS3 are coupled with the magnetic order, by tracking both in-plane and out-of-plane Bragg peaks upon optical excitation across the Néel temperature (TN). One transverse mode shows that a quasi-out-of-plane atomic displacement undergoes a significant directional change across TN. Its quasi-in-plane wave vector is derived by comparing the measured sound velocity and the first-principles calculations. The other transverse mode is an interlayer shear acoustic mode whose amplitude is strongly enhanced in the antiferromagnetic phase, exhibiting eight times stronger amplitude than the longitudinal acoustic mode below TN. The atomically resolved characterization of acoustic phonon dynamics that couple with magnetic ordering opens opportunities for harnessing unique magnetoelastic coupling in vdW magnets on ultrafast timescales.

coherent acoustic phonons↗

DOE OSTI2021

Spin/valley pumping of resident electrons in WSe2 and WS2 monolayers

Abstract Monolayers of transition metal dichalcogenides are ideal materials to control both spin and valley degrees of freedom either electrically or optically. Nevertheless, optical excitation mostly generates excitons species with inherently short lifetime and spin/valley relaxation time. Here we demonstrate a very efficient spin/valley optical pumping of resident electrons in n-doped WSe 2 and WS 2 monolayers. We observe that, using a continuous wave laser and appropriate doping and excitation densities, negative trion doublet lines exhibit circular polarization of opposite sign and the photoluminescence intensity of the triplet trion is more than four times larger with circular excitation than with linear excitation. We interpret our results as a consequence of a large dynamic polarization of resident electrons using circular light.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Fractional chiral hinge insulator

We propose and study a wave function describing an interacting three-dimensional fractional chiral hinge insulator (FCHI) constructed by Gutzwiller projection of two noninteracting second-order topological insulators with chiral hinge modes at half filling. We use large-scale variational Monte Carlo computations to characterize the model states via the entanglement entropy and charge-spin fluctuations. We show that the FCHI possesses fractional chiral hinge modes characterized by a central charge c = 1 and Luttinger parameter K = 1/2, like the edge modes of a Laughlin 1/2 state. The bulk and surface topology is characterized by the topological entanglement entropy (TEE) correction to the area law. While our computations indicate a vanishing bulk TEE, we show that the gapped surfaces host an unconventional two-dimensional topological phase. In a clear departure from the physics of a Laughlin 1/2 state, we find a TEE per surface compatible with (ln √2 )/2, half that of a Laughlin 1/2 state. This value cannot be obtained from topological quantum field theory for purely two-dimensional systems. For the sake of completeness, we also investigate the topological degeneracy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Revisiting gauge invariance and Reggeization of pion exchange

The Reggeized pion is expected to provide the main contribution to the forward cross section in light meson photoproduction reactions with charge exchange at high energies. We discuss the Reggeization of pion exchange in charged pion photoproduction with an emphasis on consistency with current conservation. We show that the gauge-invariant amplitude for the exchange of a particle with a generic even spin J ≥ 2 in the t channel is analytic at J = 0 and that it can be interpreted in terms of the nucleon electric current. This enables us to reconcile the dynamics in the s and u channel, which involves also nucleon exchanges, with the amplitude expressed in terms of t -channel partial waves, as required by Regge theory. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Helicity is a topological invariant of massless particles: C = - 2 h

There is an elementary but indispensable relationship between the topology and geometry of massive particles. The geometric spin s is related to the topological dimension of the internal space V by dim⁡ V = 2⁢s + 1. This breaks down for massless particles, which are geometrically characterized by their helicity ℎ, but all have 1D internal spaces. We show that a subtler relation exists between the topology and geometry of massless particles. Wave functions of massless particles are sections of nontrivial line bundles over the light cone whose topology is completely characterized by their first Chern number C. We prove that in general C = -2⁢ℎ. In doing so, we also exhibit a method of generating all massless bundle representations via an Abelian group structure of massless particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Hydrodynamical evolution of coalescing binary neutron stars

The hydrodynamics of the final merging of two neutron stars and the corresponding gravitational wave emission is studied in detail. Various test calculations are presented, including the compressible Roche and Darwin problems and the head-on collision of two polytropes. A complete coalescence calculation is presented for the simplest case of two identical neutron stars, represented by Gamma = 2 polytropes, in a circular orbit, with their spins aligned and synchronized with the orbital rotation.

Rasio, Frederic A.↗

NASA NTRS2006

Binary black hole merger dynamics and waveforms

We apply recently developed techniques for simulations of moving black holes to study dynamics and radiation generation in the last few orbits and merger of a binary black hole system. Our analysis produces a consistent picture from the gravitational wave forms and dynamical black hole trajectories for a set of simulations with black holes beginning on circular-orbit trajectories at a variety of initial separations. We find profound agreement at the level of 1% among the simulations for the last orbit, merger and ringdown, resulting in a final black hole with spin parameter a/m = 0.69. Consequently, we are confident that this part of our waveform result accurately represents the predictions from Einstein's General Relativity for the final burst of gravitational radiation resulting from the merger of an astrophysical system of equal-mass non-spinning black holes. We also find good agreement at a level of roughly 10% for the radiation generated in the preceding few orbits.

Baker, John G.↗

DOE OSTI2026

Eikonal spin-dependent odderon and gluon Sivers function of a proton and its small-𝑥 evolution

The matrix element in the proton of the eikonal Odderon operator, with a helicity flip, has been shown to correspond to the dipole gluon Sivers function. We employ a three quark light-front model of the proton to determine the Sivers function at moderately small 𝑥 0 ∼ 0.1 and transverse momentum 𝑘 ⊥ ≲ 1 GeV. The model light-cone (LC) wave function predicts the properties of 𝑥⁢𝑓$^{⊥⁢𝑔}_{1⁢𝑇⁡}$(𝑥,𝑘 ⊥ ) such as its overall magnitude, the position of its peak in 𝑘 ⊥ , and its behavior at small 𝑘 ⊥ . We then compute numerically the Balitsky-Fadin-Kuraev-Lipatov anomalous dimension characterizing the power-law tail at 𝑘 ⊥ ≳ 1.5 GeV of the gluon Sivers function at small (but preasymptotic) LC momentum fractions 𝑥 ∼ 𝑥 0 ⁢𝑒 −1/𝛼 𝑠 : 𝑥⁢𝑓$^{⊥⁢𝑔}_{1⁢𝑇⁡}$⁡(𝑥,𝑘 ⊥ ) ∼ 𝑘$^{−3.3}_{⊥}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Large Propagation-Direction-Dependent Circularly Polarized Emission and Scattering Anisotropies of a Chiral Organic-Inorganic Semiconductor

Chiral materials are important tools for transducing circularly polarized light within many emerging opto-electronic and spin-based technologies. Here, we demonstrate that thin films of a bismuth iodide-based 0D chiral hybrid organic-inorganic semiconductor (HOIS) exhibit large anisotropy values in circularly polarized light emission (CPLE) that approach 50%, with mirror-image responses from front- and back-side measurements. A comprehensive analysis of light-wave propagation, absorption, emission, and scattering is constructed on the basis of a symmetry-derived exciton fine structure model, which accurately describes the direction and polarization dependence of the observed excitonic circular dichroism and CPLE, including contributions from both photoluminescence and resonant Raman scattering. Our analysis indicates that molecular chirality drives preferential film alignment with respect to the out-of-plane lattice vector direction, producing the observed anisotropies. This first demonstration in an HOIS system provides a unique route for enhancing polarization-dependent emission, and circularly polarized light transduction more broadly, in self-assembled HOIS.

14 SOLAR ENERGY↗