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DOE OSTI2026

Error quantification and comparison of binary neutron star gravitational waveforms from numerical relativity codes

Future gravitational wave detections of merging binary neutron star systems have the possibility to tightly constrain the equation of state of dense nuclear matter. In order to extract such constraints, gravitational waveform models need to be calibrated to accurate numerical relativity simulations of the late inspiral and merger. In this work, we take an essential step toward classifying the error and potential systematics in current generation numerical relativity simulations of merging binary neutron stars. To this end, we perform a direct comparison of two codes (fil, spec), which differ in many aspects, including the numerical methods and discretizations used and equations solved. We find that despite these different approaches, the codes are—within current numerical resolution bounds—fully consistent, and broadly comparable in cost for a given accuracy level. Our results indicate that the error in the waveforms is primarily dominated by the hydrodynamic evolution, consistent with earlier findings in the literature. Finally, we also discuss current limitations and cost estimates for numerical relativity simulations to reach the accuracies required in the era of next-generation gravitational detectors.

gravitational waves↗

DOE OSTI2025

Harnessing Ultra-Intense Long-Wave Infrared Lasers: New Frontiers in Fundamental and Applied Research

This review explores two main topics: the state-of-the-art and emerging capabilities of high-peak-power, ultrafast (picosecond and femtosecond) long-wave infrared (LWIR) laser technology based on CO2 gas laser amplifiers, and the current and advanced scientific applications of this laser class. The discussion is grounded in expertise gained at the Accelerator Test Facility (ATF) of Brookhaven National Laboratory (BNL), a leading center for ultrafast, high-power CO2 laser development and a National User Facility with a strong track record in high-intensity physics experiments. We begin by reviewing the status of 9–10 μm CO2 laser technology and its applications, before exploring potential breakthroughs, including the realization of 100 terawatt femtosecond pulses. These advancements will drive ongoing research in electron and ion acceleration in plasma, along with applications in secondary radiation sources and atmospheric energy transport. Throughout the review, we highlight how wavelength scaling of physical effects enhances the capabilities of ultra-intense lasers in the LWIR spectrum, expanding the frontiers of both fundamental and applied science.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

The mechanics of nucleation and growth and the surface tensions of active matter

Homogeneous nucleation, a textbook transition path for phase transitions, is typically understood on thermodynamic grounds through the prism of classical nucleation theory. However, recent studies have suggested the applicability of classical nucleation theory to systems far from equilibrium. Here, in this article, we formulate a purely mechanical perspective of homogeneous nucleation and growth, elucidating the criteria for the properties of a critical nucleus without appealing to equilibrium notions. Applying this theory to active fluids undergoing motility-induced phase separation, we find that nucleation proceeds in a qualitatively similar fashion to equilibrium systems, with concepts such as the Gibbs–Thomson effect and nucleation barriers remaining valid. We further demonstrate that the recovery of such concepts allows us to extend classical theories of nucleation rates and coarsening dynamics to active systems upon using the mechanically derived definitions of the nucleation barrier and surface tensions. Three distinct surface tensions—the mechanical, capillary, and Ostwald tensions—play a central role in our theory. While these three surface tensions are identical in equilibrium, our work highlights the distinctive role of each tension in the stability of active interfaces and the nucleation and growth of motility-induced phases.

Capillary waves↗

DOE OSTI2025

Combining quantum noise reduction resources: A practical approach

Optomechanical sensors are capable of transducing external perturbations to resolvable optical signals. A particular regime of interest is that of high-bandwidth force detection, where an impulse is delivered to the system over a short period of time. Exceedingly sensitive impulse detection has been proposed to observe very weak signals like those due to long-range interactions with dark matter that require much higher sensitivities than current sensors can provide. Quantum resources to go beyond the traditional standard quantum limit of these sensors include squeezing of the light used to transduce the signal, backaction evasion by measuring the optimal quadrature, and quantum nondemolition (QND) measurements that reduce backaction directly. These methods have been developed in the context of gravitational wave detection for target frequencies in the audio band range. Here, we provide the theoretical limits to quantum noise reduction for higher and broader frequency targets, such as those from dark matter signals, while combining quantum-enhanced readout techniques based on squeezed light and QND measurements with optomechanical sensors. Here, we demonstrate that backaction evasion through QND techniques dramatically reduces the technical challenges presented when using squeezed light for broadband force detection, paving the way for combining multiple quantum noise reduction techniques for enhanced sensitivity in the context of impulse metrology.

Optomechanics↗

DOE OSTI2022

Generic character of charge and spin density waves in superconducting cuprates

Charge density waves (CDWs) have been observed in nearly all families of copper-oxide superconductors. But the behavior of these phases across different families has been perplexing. In La-based cuprates, the CDW wavevector is an increasing function of doping, exhibiting the so-called Yamada behavior, while in Y- and Bi-based materials the behavior is the opposite. Here, we report a combined resonant soft X-ray scattering (RSXS) and neutron scattering study of charge and spin density waves in isotopically enriched La 1.8–x Eu 0.2 Sr x CuO 4 over a range of doping 0.07 ≤ x ≤ 0.20. In this work, we find that the CDW amplitude is temperature independent and develops well above experimentally accessible temperatures. Further, the CDW wavevector shows a nonmonotonic temperature dependence, exhibiting Yamada behavior at low temperature with a sudden change occurring near the spin ordering temperature. We describe these observations using a Landau–Ginzburg theory for an incommensurate CDW in a metallic system with a finite charge compressibility and spin-CDW coupling. Extrapolating to high temperature, where the CDW amplitude is small and spin order is absent, our analysis predicts a decreasing wavevector with doping, similar to Y and Bi cuprates. Our study suggests that CDW order in all families of cuprates forms by a common mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Herein we present three schemes to go beyond the electric-dipole approximation in x-ray absorption spectroscopy calculations within a four-component relativistic framework. The first is based on the full semi-classical light–matter interaction operator and the two others on a truncated interaction within the Coulomb gauge (velocity representation) and multipolar gauge (length representation). We generalize the derivation of the multipolar gauge to an arbitrary expansion point and show that the potentials corresponding to different expansion points are related by a gauge transformation, provided that the expansion is not truncated. This suggests that the observed gauge-origin dependence in the multipolar gauge is more than just a finite-basis set effect. The simplicity of the relativistic formalism enables arbitrary-order implementations of the truncated interactions, with and without rotational averaging, allowing us to test their convergence behavior numerically by comparison to the full formulation. We confirm the observation that the oscillator strength of the electric-dipole allowed ligand K -edge transition of TiCl 4 , when calculated to the second order in the wave vector, becomes negative but also show that inclusion of higher-order contributions allows convergence to the result obtained using the full light–matter interaction. However, at higher energies, the slow convergence of such expansions becomes dramatic and renders such approaches at best impractical. When going beyond the electric-dipole approximation, we therefore recommend the use of the full light–matter interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

London penetration depth at zero temperature and near the superconducting transition

Herein, a simple relation is established between the zero- T penetration depth λ ( 0 ) and the slope of λ – 2 ( T ) near T c , similar to Helfand-Werthamer's relation for H c 2 ( 0 ) and the slope of H c 2 ( T ) at T c for the isotropic s -wave case with nonmagnetic scattering. When the scattering parameter ρ = ℏ v / 2 π T c ℓ ( v is the Fermi velocity and ℓ is the mean free path) varies from 1 to 10, the coefficient of proportionality between λ – 2 ( 0 ) and T c ( d λ – 2 / d T ) T c changes from 0.43 to 0.38. Combining this relation with the Rutgers thermodynamic identity, one can express λ ( 0 ) in terms of the slope ( d H c 2 / d T ) T c and the density of states.

Condensed Matter & Materials Physics↗

DOE OSTI2023

Gravitational Wave Eigenfrequencies from Neutrino-driven Core-collapse Supernovae

Abstract Core-collapse supernovae (CCSNe) are predicted to produce gravitational waves (GWs) that may be detectable by Advanced LIGO/Virgo. These GW signals carry information from the heart of these cataclysmic events, where matter reaches nuclear densities. Recent studies have shown that it may be possible to infer the properties of the proto-neutron star (PNS) via GWs generated by hydrodynamic perturbations of the PNS. However, we lack a comprehensive understanding of how these relationships may change with the properties of CCSNe. In this work, we build a self-consistent suite of over 1000 exploding CCSNe from a grid of progenitor masses and metallicities combined with six different nuclear equations of state (EOS). Performing a linear perturbation analysis on each model, we compute the resonant GW frequencies of the PNS, and we motivate a time-agnostic method for identifying characteristic frequencies of the dominant GW emission. From this, we identify two characteristic frequencies, of the early- and late-time signal, that measure the surface gravity of the cold remnant neutron star, and simultaneously constrain the hot nuclear EOS. However, we find that the details of the CCSN model, such as the treatment of gravity or the neutrino transport, and whether it explodes, noticeably change the magnitude and evolution of the PNS eigenfrequencies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Framework for phase transitions between the Maxwell and Gibbs constructions

By taking the nucleon-to-quark phase transition within a neutron star as an example, we present a thermodynamically consistent method to calculate the equation of state of ambient matter so that transitions that are intermediate to those of the familiar Maxwell and Gibbs constructions can be described. This method does not address the poorly known surface tension between the two phases microscopically (as, for example, in the calculation of the core pasta phases via the Wigner-Seitz approximation) but instead combines the local and global charge neutrality conditions characteristic of the Maxwell and Gibbs constructions, respectively. Overall charge neutrality is achieved by dividing the leptons to those that obey local charge neutrality (Maxwell) and those that maintain global charge neutrality (Gibbs). The equation of state is obtained by using equilibrium constraints derived from minimizing the total energy density. The results of this minimization are then used to calculate neutron star mass-radius curves, tidal deformabilities, equilibrium and adiabatic sound speeds, and nonradial g-mode oscillation frequencies for several intermediate constructions. Various quantities of interest transform smoothly from their Gibbs structures to those of Maxwell as the local-to-total electron ratio η, introduced to mimic the hadron-to-quark interface tension from 0 (Gibbs) to ∞ (Maxwell), is raised from 0 to 1. As a result, a notable exception is the g-mode frequency for the specific case of η = 1 for which a gap appears between the quark and hadronic branches.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Ferrimagnetic spin waves in honeycomb and triangular layers of Mn{sub 3}Si{sub 2}Te{sub 6}.

A detailed analysis of the ferrimagnetic ground state of Mn 3 Si 2 Te 6 has been performed using inelastic neutron scattering. Although the proposed valence of the nominal Mn 2+ ions would have quenched orbital angular momentum, a significant exchange anisotropy exists in Mn 3 Si 2 Te 6 . This apparent exchange anisotropy is a manifestation of a weak spin-orbit coupling in the layered material. We employ a detailed simulation of the spin-wave spectrum coupling traditional refinement of dispersion parameters to image analysis techniques, while including Monte Carlo simulations of the instrumental resolution to accurately identify the exchange couplings to the third nearest neighbor. An independent validation of our results is made by comparing our final Hamiltonian to heat capacity measurements.

Sala, G.↗

DOE OSTI2025

Twisted Nonlinear Optics in Monolayer van der Waals Crystals

In addition to a plethora of emergent phenomena, the spatial topology of optical vortices enables an array of applications in optical communications and quantum information science. Multibeam nonlinear optical processes, augmented by optical vortices, are essential in this context, providing robust access to an infinitely large set of quantum states associated with the orbital angular momentum of light. Here, we push the boundaries of vortex nonlinear optics to the ultimate limits of material dimensionality. By exploiting multipulse difference frequency, sum frequency, and four-wave mixing in monolayer quantum materials, we demonstrate their ability to independently control the orbital angular momentum and radial distribution of vortex light-fields in addition to their wavelength. Due to the atomically thin nature of the host crystal, this control spans a broad spectral bandwidth in a highly integrable platform that is unconstrained by the traditional limits of bulk nonlinear optical materials. Our work heralds an innovative path for ultracompact and scalable hybrid nanophotonic technologies empowered by twisted nonlinear light–matter interactions in van der Waals nanomaterials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

New Ideas on the Formation and Astrophysical Detection of Primordial Black Holes

Recently, a number of novel scenarios for primordial black hole (PBH) formation have been discovered. Some of them require very minimal new physics, some others require no new ingredients besides those already present in commonly considered models, such as supersymmetry. At the same time, new strategies have emerged for detection of PBHs. For example, an observation of an orphan kilonova unaccompanied by the gravitational waves signal of merging neutron stars, but associated with a fast radio burst, could be a smoking gun of PBH dark matter. We review some new ideas for PBH formation and detection.

Flores, Marcos M.↗

DOE OSTI2026

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

Blöchl, Peter E [Institute for Theoretical Physic↗

DOE OSTI2024

Protocols for x-ray transient grating pump/optical probe experiments at x-ray free electron lasers

Abstract Transient grating spectroscopy is a specialized application of the four-wave-mixing methodology and constitutes a versatile technique for investigating the dynamics of vibrational, magnetic and electronic degrees of freedom of matter in a background-free fashion. Recent developments in free-electron laser sources have enabled the extension of this technique into the extreme ultraviolet range. Ongoing efforts to expand transient grating spectroscopy into the x-ray regime promise numerous advantages: (1) substantial penetration depths that allow for probing bulk material properties, (2) element specificity via specific core-excited states, and (3) short wavelengths that allow for excitation gratings with higher momentum transfer and improved spatial resolution. In this study, we comprehensively outline the procedures for conducting x-ray transient grating pump/optical probe experiment. The process encompasses the design and alignment of the experimental setup, as well as the subsequent steps involved in data acquisition and analysis. This paper is intended as a comprehensive guide for researchers interested in implementing x-ray transient grating spectroscopy, providing valuable insights into the intricacies of the experimental workflow required for this novel technique. Furthermore, we discuss the potential for extending this methodology to an x-ray pump/x-ray probe scheme, envisioning a future direction that holds promise for enhancing the capabilities and scope of x-ray transient grating spectroscopy, opening new opportunities for studying ultrafast processes with unprecedented temporal and spatial resolutions.

Optics↗

DOE OSTI2023

Positron beams at Ce+BAF

Positron beams would provide a new and meaningful probe for the experimental program at the Thomas Jefferson National Accelerator Facility (JLab). The JLab Positron Working Group, formed in 2018 and now with over 250 members from 75 institutions, continues to develop an experimental program with high duty-cycle positron beams including but not limited to future hadronic physics and dark matter experiments. Critical requirements involve generating positron beams with a high degree of spin polarization, sufficient intensity and a continuous-wave (CW) bunch train compatible with acceleration to 12 GeV at the Continuous Electron Beam Accelerator Facility (CEBAF). In this presentation we describe a start-to-end layout for positron beams at 12 GeV CEBAF utilizing the Low Energy Research Facility (LERF) at Jefferson Lab to build two new injectors. A GaAs dc high voltage photo-gun first generates >1 mA of polarized electrons which are then accelerated to 80-150 MeV and directed to a high-power spinning W target for polarized bremsstrahlung and positron pair creation. A second injector then collects, bunches and accelerates the positrons to 123 MeV. The positron beams are transported by a new beam line and injected into the CEBAF acceptance for acceleration to the end stations with energies up to 12 GeV. The layout is optimized to provide Users with positron spin polarization >60% and intensity greater than >100 nA, and with higher intensities when polarization is not required.

Benesch, J.↗

DOE OSTI2025

High frequency gravitational wave sensing with superconducting microwave cavities

A promising way to probe physics beyond the Standard Model is to search for gravitational wave (GW) signals at high frequencies where known astrophysical sources can not obscure the signal. Similar to the search for dark matter, microwave cavity resonators can be used to detect faint effects from GWs. We will report on the progress of our project to operate such a detector and highlight improvements we are planning in the future. This includes quantum enhancement techniques like vacuum squeezing which will allow future detectors to operate beyond the standard quantum limit.

Marconato, Giovanni [Hamburg U.]↗

DOE OSTI2023

Spectral-partitioned Kohn-Sham density functional theory

Here we introduce a general, variational scheme for systematic approximation of a given Kohn-Sham free-energy functional by partitioning the density matrix into distinct spectral domains, each of which may be spanned by an independent diagonal representation without requirement of mutual orthogonality. It is shown that by generalizing the entropic contribution to the free energy to allow for independent representations in each spectral domain, the free energy becomes an upper bound to the exact (unpartitioned) Kohn-Sham free energy, attaining this limit as the representations approach Kohn-Sham eigenfunctions. A numerical procedure is devised for calculation of the generalized entropy associated with spectral partitioning of the density matrix. The result is a powerful framework for Kohn-Sham calculations of systems whose occupied subspaces span multiple energy regimes. As a case in point, we apply the proposed framework to warm- and hot-dense matter described by finite-temperature density functional theory, where at high energies the density matrix is represented by that of the free-electron gas, while at low energies it is variationally optimized. We derive expressions for the spectral-partitioned Kohn-Sham Hamiltonian, atomic forces, and macroscopic stresses within the projector-augmented wave (PAW) and the norm-conserving pseudopotential methods. It is demonstrated that at high temperatures, spectral partitioning facilitates accurate calculations at dramatically reduced computational cost. Moreover, as temperature is increased, fewer exact Kohn-Sham states are required for a given accuracy, leading to further reductions in computational cost. Finally, it is shown that standard multiprojector expansions of electronic orbitals within atomic spheres in the PAW method lack sufficient completeness at high temperatures. Spectral partitioning provides a systematic solution for this fundamental problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Spectral evidence for unidirectional charge density wave in detwinned BaNi 2 As 2

In the iron-based superconductors, unconventional superconductivity emerges in proximity to intertwined electronic orders consisting of an electronic nematic order and a spin density wave (SDW). Recently, BaNi 2 As 2 , like its well-known iron-based analog BaFe 2 As 2 , has been discovered to host a symmetry-breaking structural transition but coupled to a unidirectional charge density wave (CDW) instead of SDW, providing a novel platform to study intertwined orders. Here, in this work, through a systematic angle-resolved photoemission spectroscopy study combined with a detwinning B 1 g uniaxial strain, we identify distinct spectral evidence of band evolution due to the structural transition as well as CDW-induced band folding. In contrast to the nematicity and spin density wave in BaFe 2 As 2 , the structural and CDW order parameters in BaNi 2 As 2 are observed to be strongly coupled and do not separate in the presence of uniaxial strain. Furthermore, no nematic band splitting is resolved above the structural transition. Our measurements point to a likely lattice origin of the CDW order in BaNi 2 As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗