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DOE OSTI2021

Chiral Effective Field Theory’s Impact on Advancing Quantum Monte Carlo Methods

Thirty years ago, Steven Weinberg published his seminal paper on “Nuclear Forces from chiral Lagrangians” which has revolutionized the field of theoretical nuclear physics. Nowadays, interactions derived from chiral effective field theory are routinely used to describe nuclear systems ranging from atomic nuclei to the dense matter explored in the core of neutron stars with theoretical uncertainty estimates. Here, in our contribution to the special issue “Celebrating 30 years of Steven Weinberg’s paper Nuclear Forces from Chiral Lagrangians”, we focus on the impact that chiral effective field theory interactions have played in advancing microscopic studies of atomic nuclei and the nuclear-matter equation of state using quantum Monte Carlo methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Infinite matter properties and zero-range limit of non-relativistic finite-range interactions

We discuss some infinite matter properties of two finite-range interactions widely used for nuclear structure calculations, namely Gogny and M3Y interactions. We show that some useful informations can be deduced for the central, tensor and spin–orbit terms from the spin–isospin channels and the partial wave decomposition of the symmetric nuclear matter equation of state. We show in particular that the central part of the Gogny interaction should benefit from the introduction of a third Gaussian and the tensor parameters of both interactions can be deduced from special combinations of partial waves. We also discuss the fact that the spin–orbit of the M3Y interaction is not compatible with local gauge invariance. Finally, we show that the zero-range limit of both families of interactions coincides with the specific form of the zero-range Skyrme interaction extended to higher momentum orders and we emphasize from this analogy its benefits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Towards grounding nuclear physics in QCD

Exascale computing could soon enable a predictive theory of nuclear structure and reactions rooted in the Standard Model, with quantifiable and systematically improvable uncertainties. Such a predictive theory will help exploit experiments that use nucleons and nuclei as laboratories for testing the Standard Model and its limitations. Examples include direct dark matter detection, neutrinoless double beta decay, and searches for permanent electric dipole moments of the neutron and atoms. It will also help connect QCD to the properties of cold neutron stars and hot supernova cores. We discuss how a quantitative bridge between QCD and the properties of nuclei and nuclear matter will require a synthesis of lattice QCD (especially as applied to two- and three- nucleon interactions), effective field theory, and ab initio methods for solving the nuclear many-body problem. While there are significant challenges that must be addressed in developing this triad of theoretical tools, the rapid advance of computing is accelerating progress. In particular, we focus this review on the anticipated advances from lattice QCD and how these advances will impact few-body effective theories of nuclear physics by providing critical input, such as constraints on unknown low-energy constants of the effective (field) theories. We also review particular challenges that must be overcome for the successful application of lattice QCD for low-energy nuclear physics. We describe progress in developing few-body effective (field) theories of nuclear physics, with an emphasis on HOBET, a non-relativistic effective theory of nuclear physics, which is less common in the literature. We use the examples of neutrinoless double beta decay and the nuclear-matter equation of state to illustrate how the coupling of lattice QCD to effective theory might impact our understanding of symmetries and exotic astrophysical environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

In-situ/operando X-ray absorption spectroscopic investigation of the electrode/electrolyte interface on the molecular scale

A method for performing X-ray absorption spectroscopy (XAS) in the soft X-ray region was developed to investigate the surface-sensitive electron signal of electrode/electrolyte interfaces in common multivalent based organic solvents under in situ/operando conditions. Our approach enables us to probe the molecular-scale structure of electrode interfaces by measuring total electron yield and is suitable for redox systems exhibiting low intrinsic electrochemical current. In-situ F K-edge XAS measurements in a 0.5 M Magnesium bis(trifluoromethanesulfonimide)/2-Methyltetrahydrofuran (Mg(TFSI) 2 /2-MeTHF) electrolyte were carried out to determine the evolution of interfacial species during the electrochemical charging/discharging process. Time-dependent density-functional theory (TD-DFT) simulation indicate that the F K-edge evolution is the result of interfacial chemical environment change driven by electrochemical potential. In addition, we performed the “operando XAS” which runs the CV and collects spectra simultaneously. Furthermore, by using this method, the non-equilibrium state of condensed matter interfaces and interfacial dynamical transient process can be revealed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Signature of type-II Weyl semimetal phase in MoTe 2

Topological Weyl semimetal (TWS), a new state of quantum matter, has sparked enormous research interest recently. Possessing unique Weyl fermions in the bulk and Fermi arcs on the surface, TWSs offer a rare platform for realizing many exotic physical phenomena. TWSs can be classified into type-I that respect Lorentz symmetry and type-II that do not. Here, we directly visualize the electronic structure of MoTe 2 , a recently proposed type-II TWS. Using angle-resolved photoemission spectroscopy (ARPES), we unravel the unique surface Fermi arcs, in good agreement with our ab initio calculations that have nontrivial topological nature. Our work not only leads to new understandings of the unusual properties discovered in this family of compounds, but also allows for the further exploration of exotic properties and practical applications of type-II TWSs, as well as the interplay between superconductivity (MoTe 2 was discovered to be superconducting recently) and their topological order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Precursor region with full phonon softening above the charge-density-wave phase transition in 2 H -TaSe 2

Research on charge-density-wave (CDW) ordered transition-metal dichalcogenides continues to unravel new states of quantum matter correlated to the intertwined lattice and electronic degrees of freedom. Here, we report an inelastic x-ray scattering investigation of the lattice dynamics of the canonical CDW compound 2H-TaSe 2 complemented by angle-resolved photoemission spectroscopy and density functional perturbation theory. Our results rule out the formation of a central-peak without full phonon softening for the CDW transition in 2H-TaSe 2 and provide evidence for a novel precursor region above the CDW transition temperature T CDW , which is characterized by an overdamped phonon mode and not detectable in our photoemission experiments. Thus, 2H-TaSe 2 exhibits structural before electronic static order and emphasizes the important lattice contribution to CDW transitions. Our ab-initio calculations explain the interplay of electron-phonon coupling and Fermi surface topology triggering the CDW phase transition and predict that the CDW soft phonon mode promotes emergent superconductivity near the pressure-driven CDW quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Superionic fluoride gate dielectrics with low diffusion barrier for two-dimensional electronics

Exploration of new dielectrics with a large capacitive coupling is an essential topic in modern electronics when conventional dielectrics suffer from the leakage issue near the breakdown limit. Here, to address this looming challenge, we demonstrate that rare-earth metal fluorides with extremely low ion migration barriers can generally exhibit an excellent capacitive coupling over 20 μF cm -2 (with an equivalent oxide thickness of ~0.15 nm and a large effective dielectric constant near 30) and great compatibility with scalable device manufacturing processes. Such a static dielectric capability of superionic fluorides is exemplified by MoS 2 transistors exhibiting high on/off current ratios over 10 8 , ultralow subthreshold swing of 65 mV dec -1 and ultralow leakage current density of ~10 -6 A cm -2 . Therefore, the fluoride-gated logic inverters can achieve notably higher static voltage gain values (surpassing ~167) compared with a conventional dielectric. Furthermore, the application of fluoride gating enables the demonstration of NAND, NOR, AND and OR logic circuits with low static energy consumption. In particular, the superconductor–insulator transition at the clean-limit Bi 2 Sr 2 CaCu 2 O 8+δ can also be realized through fluoride gating. In conclusion, our findings highlight fluoride dielectrics as a pioneering platform for advanced electronic applications and for tailoring emergent electronic states in condensed matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Quantum machine learning for chemistry and physics

Machine learning (ML) has emerged as a formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In recent years, it is safe to conclude that ML and its close cousin, deep learning (DL), have ushered in unprecedented developments in all areas of physical sciences, especially chemistry. Not only classical variants of ML, even those trainable on near-term quantum hardwares have been developed with promising outcomes. Such algorithms have revolutionized materials design and performance of photovoltaics, electronic structure calculations of ground and excited states of correlated matter, computation of force-fields and potential energy surfaces informing chemical reaction dynamics, reactivity inspired rational strategies of drug designing and even classification of phases of matter with accurate identification of emergent criticality. In this review we shall explicate a subset of such topics and delineate the contributions made by both classical and quantum computing enhanced machine learning algorithms over the past few years. We shall not only present a brief overview of the well-known techniques but also highlight their learning strategies using statistical physical insight. The objective of the review is not only to foster exposition of the aforesaid techniques but also to empower and promote cross-pollination among future research in all areas of chemistry which can benefit from ML and in turn can potentially accelerate the growth of such algorithms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Ultrastrong light-matter coupling in electrically doped microcavity organic light emitting diodes

The coupling of the electromagnetic field with an electronic transition gives rise, for strong enough light-matter interactions, to hybrid states called exciton-polaritons. When the energy exchanged between light and matter becomes a significant fraction of the material transition energy an extreme optical regime called ultrastrong coupling (USC) is achieved. We report a microcavity embedded p-i-n monolithic organic light emitting diode working in USC, employing a thin film of squaraine dye as active layer. A normalized coupling ratio of 30% has been achieved at room temperature. These USC devices exhibit a dispersion-less angle-resolved electroluminescence that can be exploited for the realization of innovative optoelectronic devices. Our results may open the way towards electrically pumped polariton lasers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A spherical crystal diffraction imager for Sandia’s Z Pulsed Power Facility

Sandia’s Z Pulsed Power Facility is able to dynamically compress matter to extreme states with exceptional uniformity, duration, and size, which are ideal for investigating fundamental material properties of high energy density conditions. X-ray diffraction (XRD) is a key atomic scale probe since it provides direct observation of the compression and strain of the crystal lattice and is used to detect, identify, and quantify phase transitions. Because of the destructive nature of Z-Dynamic Material Property (DMP) experiments and low signal vs background emission levels of XRD, it is very challenging to detect a diffraction signal close to the Z-DMP load and to recover the data. We have developed a new Spherical Crystal Diffraction Imager (SCDI) diagnostic to relay and image the diffracted x-ray pattern away from the load debris field. The SCDI diagnostic utilizes the Z-Beamlet laser to generate 6.2-keV Mn–He α x rays to probe a shock-compressed material on the Z-DMP load. Finally, a spherically bent crystal composed of highly oriented pyrolytic graphite is used to collect and focus the diffracted x rays into a 1-in. thick tungsten housing, where an image plate is used to record the data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

THE LONG-TERM EVOLUTION OF DOUBLE WHITE DWARF MERGERS

In this paper, we present a model for the long-term evolution of the merger of two unequal mass C/O white dwarfs (WDs). After the dynamical phase of the merger, magnetic stresses rapidly redistribute angular momentum, leading to nearly solid-body rotation on a viscous timescale of 10{sup -4}-1 yr, long before significant cooling can occur. Due to heating during the dynamical and viscous phases, the less massive WD is transformed into a hot, slowly rotating, and radially extended envelope supported by thermal pressure. Following the viscous phase of evolution, the maximum temperature near the envelope base may already be high enough to begin off-center convective carbon burning. If not, Kelvin-Helmholtz contraction of the inner region of the envelope on a thermal timescale of 10{sup 3}-10{sup 4} yr compresses the base of the envelope, again yielding off-center burning. As a result, the long-term evolution of the merger remnant is similar to that seen in previous calculations: the burning shell diffuses inward over {approx}10{sup 4} yr, eventually yielding a high-mass O/Ne WD or a collapse to a neutron star, rather than a Type Ia supernova. During the cooling and shell-burning phases, the merger remnant radiates near the Eddington limit. Given the double WD merger rate of a few per 1000 yr, a few dozen of these {approx}10{sup 38} erg s{sup -1} sources should exist in a Milky Way type galaxy. While the end result is similar to that of previous studies, the physical picture and the dynamical state of the matter in our model differ from previous work. Furthermore, substantial remaining uncertainties related to the convective structure near the photosphere and mass loss during the thermal evolution may significantly affect our conclusions. Thus, future work within the context of the physical model presented here is required to better address the eventual fate of double WD mergers, including those for which one or both of the components is a He WD.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MEASUREMENT OF THE RADIUS OF NEUTRON STARS WITH HIGH SIGNAL-TO-NOISE QUIESCENT LOW-MASS X-RAY BINARIES IN GLOBULAR CLUSTERS

This paper presents the measurement of the neutron star (NS) radius using the thermal spectra from quiescent low-mass X-ray binaries (qLMXBs) inside globular clusters (GCs). Recent observations of NSs have presented evidence that cold ultra dense matter-present in the core of NSs-is best described by ''normal matter'' equations of state (EoSs). Such EoSs predict that the radii of NSs, R{sub NS}, are quasi-constant (within measurement errors, of {approx}10%) for astrophysically relevant masses (M{sub NS}>0.5 M{sub Sun }). The present work adopts this theoretical prediction as an assumption, and uses it to constrain a single R{sub NS} value from five qLMXB targets with available high signal-to-noise X-ray spectroscopic data. Employing a Markov chain Monte-Carlo approach, we produce the marginalized posterior distribution for R{sub NS}, constrained to be the same value for all five NSs in the sample. An effort was made to include all quantifiable sources of uncertainty into the uncertainty of the quoted radius measurement. These include the uncertainties in the distances to the GCs, the uncertainties due to the Galactic absorption in the direction of the GCs, and the possibility of a hard power-law spectral component for count excesses at high photon energy, which are observed in some qLMXBs in the Galactic plane. Using conservative assumptions, we found that the radius, common to the five qLMXBs and constant for a wide range of masses, lies in the low range of possible NS radii, R{sub NS}=9.1{sup +1.3}{sub -1.5} km (90%-confidence). Such a value is consistent with low-R{sub NS} equations of state. We compare this result with previous radius measurements of NSs from various analyses of different types of systems. In addition, we compare the spectral analyses of individual qLMXBs to previous works.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

NuSTAR OBSERVATIONS AND BROADBAND SPECTRAL ENERGY DISTRIBUTION MODELING OF THE MILLISECOND PULSAR BINARY PSR J1023+0038

We report the first hard X-ray (3-79 keV) observations of the millisecond pulsar (MSP) binary PSR J1023+0038 using NuSTAR. This system has been shown transiting between a low-mass X-ray binary (LMXB) state and a rotation-powered MSP state. The NuSTAR observations were taken in both LMXB state and rotation-powered state. The source is clearly seen in both states up to ∼79 keV. During the LMXB state, the 3-79 keV flux is about a factor of 10 higher than in the rotation-powered state. The hard X-rays show clear orbital modulation during the X-ray faint rotation-powered state but the X-ray orbital period is not detected in the X-ray bright LMXB state. In addition, the X-ray spectrum changes from a flat power-law spectrum during the rotation-powered state to a steeper power-law spectrum in the LMXB state. We suggest that the hard X-rays are due to the intrabinary shock from the interaction between the pulsar wind and the injected material from the low-mass companion star. During the rotation-powered MSP state, the X-ray orbital modulation is due to Doppler boosting of the shocked pulsar wind. At the LMXB state, the evaporating matter of the accretion disk due to the gamma-ray irradiation from the pulsar stops almost all the pulsar wind, resulting in the disappearance of the X-ray orbital modulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Observation of nodal line in non-symmorphic topological semimetal InBi

Topological nodal semimetal (TNS), characterized by its touching conduction and valence bands, is a newly discovered state of quantum matter which exhibits various exotic physical phenomena. Recently, a new type of TNS called topological nodal line semimetal (TNLS) is predicted where its conduction and valence band form a degenerate one-dimension line which is further protected by its crystal symmetry. In this work, we systematically investigated the bulk and surface electronic structure of the non-symmorphic, TNLS in InBi (which is also a type II Dirac semimetal) with strong spin–orbit coupling by using angle resolved photoemission spectroscopy. By tracking the crossing points of the bulk bands at the Brillouin zone boundary, we discovered the nodal-line feature along the ${{k}}_{{z}}$ direction, in agreement with the ab initio calculations and confirmed it to be a new compound in the TNLS family. Our discovery provides a new material platform for the study of these exotic topological quantum phases and paves the way for possible future applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetars and axion-like particles: probes with the hard X-ray spectrum

Quiescent hard X-ray and soft gamma-ray emission from neutron stars constitute a promising frontier to explore axion-like-particles (ALPs). ALP production in the core peaks at energies of a few keV to a few hundreds of keV; subsequently, the ALPs escape and convert to photons in the magnetosphere. The emissivity goes as ~T 6 while the conversion probability is enhanced for large magnetic fields, making magnetars, with their high core temperatures and strong magnetic fields, ideal targets for probing ALPs. We compute the energy spectrum of photons resulting from conversion of ALPs in the magnetosphere and then compare it against hard X-ray data from NuSTAR, INTEGRAL, and XMM-Newton, for a set of eight magnetars for which such data exists. Upper limits are placed on the product of the ALP-nucleon and ALP-photon couplings. For the production in the core, we perform a calculation of the ALP emissivity in degenerate nuclear matter modeled by a relativistic mean field theory. The reduction of the emissivity due to improvements to the one-pion exchange approximation is incorporated, as is the suppression of the emissivity due to proton superfluidity in the neutron star core. A range of core temperatures is considered, corresponding to different models of the steady heat transfer from the core to the stellar surface. For the subsequent conversion, we solve the coupled differential equations mixing ALPs and photons in the magnetosphere. The conversion occurs due to a competition between the dipolar magnetic field and the photon refractive index induced by the external magnetic field. Semi-analytic expressions are provided alongside the full numerical results. Furthermore, we also present an analysis of the uncertainty on the axion limits we derive due to the uncertainties in the magnetar masses, nuclear matter equation of state, and the proton superfluid critical temperature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

A Study of Low-Temperature Neutron Star Atmospheres

We present a study of how a low-temperature accreted atmosphere influences the emitted X-ray spectrum of a neutron star. The atmosphere models and spectra were computed with Zcode, a multigroup radiation transfer code developed at the Los Alamos National Laboratory. Though the underlying hot neutron star behaves as a blackbody, the atmosphere shifts the peak of spectrum away from a blackbody and toward higher energies, producing an emitted spectrum similar to a dilute blackbody. Quantifying the effects of this atmosphere will remove a source of uncertainty in X-ray observations and better constrain the mass-radius relation for neutron stars and thus the equation of state of dense matter. We present a suite of these atmospheres with varying compositions and temperatures as well as the resulting spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

What if GW190425 did not produce a black hole promptly?

ABSTRACT It is widely believed that the binary neutron star merger GW190425 produced a black hole promptly upon merger. Motivated by the potential association with the fast radio burst FRB 20190425A, which took place 2.5 h after the merger, we revisit the question of the outcome of GW190425 by means of numerical relativity simulations. We show that current laboratory and astrophysical constraints on the equation of state of dense matter do not rule out the formation of a long-lived remnant. However, the formation of a stable remnant would have produced a bright kilonova, in tension with upper limits by ZTF at the location and time of FRB 20190425A. Moreover, the ejecta would have been optically thick to radio emission for days to months, preventing a putative FRB from propagating out. The predicted dispersion measure is also several orders of magnitude larger than that observed for FRB 20190425A. Our results indicate that FRB 20190425A and GW190425 are not associated. However, we cannot completely rule out the formation of a long-lived remnant, due to the incomplete coverage of the relevant sky regions. More observations of GW190425-like events, including potential upper limit, have the potential to constrain nuclear physics. To this aim, it is important that follow-up observational campaigns of gravitational wave events are informed by the properties of the source, such as their chirp mass, and we urge the LIGO-Virgo-KAGRA collaboration to promptly release them publicly.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

The radius of the quiescent neutron star in the globular cluster M13

X-ray spectra of quiescent low-mass X-ray binaries containing neutron stars can be fit with atmosphere models to constrain the mass and the radius. Mass-radius constraints can be used to place limits on the equation of state of dense matter. In this paper, we perform fits to the X-ray spectrum of a quiescent neutron star in the globular cluster M13, utilizing data from ROSAT, Chandra, and XMM–Newton, and constrain the mass–radius relation. Assuming an atmosphere composed of hydrogen and a 1.4 M ⊙ neutron star, we find the radius to be R NS = 12.2 +1.5 -1.1 km, a significant improvement in precision over previous measurements. Incorporating an uncertainty on the distance to M13 relaxes the radius constraints slightly and we find R NS = 12.3 +1.9 -1.7 km (for a 1.4M ⊙ neutron star with a hydrogen atmosphere), which is still an improvement in precision over previous measurements, some of which do not consider distance uncertainty. Finally, we also discuss how the composition of the atmosphere affects the derived radius, finding that a helium atmosphere implies a significantly larger radius.

79 ASTRONOMY AND ASTROPHYSICS↗