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DOE OSTI2025

Enhancing charge ratio sensitivity to hadronization effects via jet selections on resolved SoftDrop splitting

The study of quantum chromodynamics (QCD) at ultrarelativistic energies can be performed in a controlled environment through lepton-hadron deep inelastic scatterings. In such collisions, the high-energy partonic emissions that follow from the ejected hard partons are accurately described by perturbative QCD. However, the lower energy scales at which quarks and gluons experience color confinement, i.e., hadronization mechanism, fall outside the validity regions for perturbative calculations, requiring phenomenological models tuned to data to describe it. As such, hadronization physics cannot be currently derived from first principles alone. Monte Carlo event generators are useful tools to describe these processes as they simulate both the perturbative and the nonperturbative interactions, with model-dependent energy scales that control parton dynamics. This work employs jets—experimental reconstructions of final-state particles likely to have a common partonic origin—to inspect this transition further. Although originally proposed to circumvent hadronization effects, we show that jets can be utilized as probes of nonperturbative phenomena via their substructure. The charge correlation ratio was recently shown to be sensitive to hadronization effects. Our work further improves this sensitivity to nonperturbative scales by introducing a new selection based on the relative placement of the within the clustering tree, defined as the unclustering that resolves the jet’s leading charged particles. Published by the American Physical Society 2025

Apolinário, Liliana (ORCID:0000000335009681)↗

DOE OSTI2026

Defect-induced displacement of topological surface state in quantum magnet MnBi2Te4

The topological magnet MnBi2⁢Te4 (MBT), with gapped topological surface state, is an attractive platform for realizing quantum anomalous Hall and axion insulator states. However, the experimentally observed surface state gaps fail to meet theoretical predictions, although the exact mechanism behind the gap suppression has been debated. Recent theoretical studies suggest that intrinsic antisite defects push the topological surface state away from the MBT surface, closing its gap and making it less accessible to scanning probe experiments. Here, we report on the local effect of defects on the MBT surface states and demonstrate that high defect concentrations lead to a displacement of the surface states well into the MBT crystal, validating the theorized mechanism. The local and global influence of antisite defects on the topological surface states are studied with samples of varying defect densities by combining scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory. Our findings identify a combination of increased defect density and reduced defect spacing as the primary factors underlying the displacement of the surface states and suppression of surface gap, guiding further development of topological quantum materials.

Lupke, Felix [Carnegie Mellon University (CMU)]↗

DOE OSTI2022

Topological Superconductivity Based on Antisymmetric Spin–Orbit Coupling

Topological superconductivity (TSC) has drawn much attention for its fundamental interest and application in quantum computation. An outstanding challenge is the lack of intrinsic TSC materials with a p-wave pairing gap, which has led to the development of an effective p-wave theory of coupling s-wave gap with Rashba spin–orbit coupling (RSOC). However, the RSOC-strict mechanism and materials pose still both fundamental and practical limitations. Here, we generalize this theory to antisymmetric SOC (ASOC). Using k·p perturbation theory, we demonstrate that 2D crystals, with point groups of C 2 , C 4 , C 6 , C 2v , C 4v , C 6v , D 2 , D 4 , D 6 , S 4 , or D 2d , can all facilitate the desired ASOC. Remarkably, this enables us to discover 314 TSC candidates by screening 2D material databases, which are further confirmed by first-principles calculations of Majorana boundary modes and the topological invariant of the superconducting gap. As a result, our work fundamentally enriches TSC theory and greatly expands the classes of TSC materials for experimental exploration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accurate and affordable computational methods. However, due to their light mass, hydrogen and deuterium can undergo tunneling, which is challenging to describe in multidimensional molecular systems. Herein, we introduce the nuclear–electronic orbital general rate theory (NEO-GRT), which enables the efficient prediction of H/D KIEs based on full-dimensional molecular quantum chemistry calculations. The NEO-GRT approach describes the hydrogen transfer rate constant with a general expression that spans the vibrationally adiabatic and nonadiabatic hydrogen tunneling regimes. The input quantities are computed using NEO density functional theory, which treats the transferring hydrogen or deuterium nucleus quantum mechanically on the same level as the electrons. We investigate two intramolecular proton transfer reactions in organic molecules at temperatures down to 50 K to evaluate the performance of NEO-GRT by comparison to transition state theory and ring-polymer instanton theory. The KIEs computed with NEO-GRT agree with those calculated using ring-polymer instanton theory for the full-dimensional molecular systems at the same level of electronic structure theory. This agreement indicates that NEO-GRT captures the deep hydrogen tunneling effects, in contrast to transition state theory, which neglects such effects. Given its relatively low computational cost, NEO-GRT is a promising approach for predicting H/D KIEs in large organic and organometallic systems.

Hydrogen↗

DOE OSTI2021

Atomic Fingerprinting of Heteroatoms Using Noncontact Atomic Force Microscopy

We report immense strides have been made in increasing the resolution of scanning probe microscopy. Noncontact atomic force microscopy (n-AFM) now offers one the ability to characterize and visualize single molecules with subatomic resolution. Specifically, nc-AFM with a carbon monoxide (CO) functionalized tip has the ability to discriminate functional groups (–C≡C–, –CH 2 , –C$=$O, …), although discriminating atomic species often remains as an ongoing challenge. Here, real-space pseudopotentials constructed within density functional theory are employed to accurately simulate nc-AFM images of molecules containing heteroatoms (S, I, and N) within dibenzothiophene (DBT), 2-iodotriphenylene (ITP), acridine (ACR) and ferrous phthalocyanine (FePc). It is found that S and I atoms can be easily identified from C based on their unique features. For N atoms, a use of tip functionalization is proposed to effectively discriminate them from C atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A cosmic microscope for the preheating era

Light fields with spatially varying backgrounds can modulate cosmic preheating, and imprint the nonlinear effects of preheating dynamics at tiny scales on large scale fluctuations. This provides us a unique probe into the preheating era which we dub the “cosmic microscope”. We identify a distinctive effect of preheating on scalar perturbations that turns the Gaussian primordial fluctuations of a light scalar field into square waves, like a diode. The effect manifests itself as local non-Gaussianity. We present a model, “modulated partial preheating”, where this nonlinear effect is consistent with current observations and can be reached by near future cosmic probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

From shockwaves to the gravitational memory effect

We study the relationship between shockwave geometries and the gravitational memory effect in four-dimensional asymptotically flat spacetime. In particular, we show the ’t Hooft commutation relations of shockwave operators are equivalent to the commutation relation between soft and Goldstone modes parametrizing a sector of the gravitational phase space. We demonstrate this equivalence via a diffeomorphism that takes a shockwave metric to a metric whose transverse traceless component is the gravitational memory. The shockwave momentum in ’t Hooft’s analysis is related to the soft graviton mode, which is responsible for the memory effect, while the shift in the shockwave position is related to the Goldstone mode. This equivalence opens new directions to utilize the gravitational memory effect to explore the observational implications of shockwave geometries in flat space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

A convergent genus expansion for the plateau

We conjecture a formula for the spectral form factor of a double-scaled matrix integral in the limit of large time, large density of states, and fixed temperature. The formula has a genus expansion with a nonzero radius of convergence. To understand the origin of this series, we compare to the semiclassical theory of “encounters” in periodic orbits. In Jackiw-Teitelboim (JT) gravity, encounters correspond to portions of the moduli space integral that mutually cancel (in the orientable case) but individually grow at low energies. At genus one we show how the full moduli space integral resolves the low energy region and gives a finite nonzero answer.

2D Gravity↗

DOE OSTI2020

Horizon radiation reaction forces

Using Effective Field Theory (EFT) methods, we compute the effects of horizon dissipation on the gravitational interactions of relativistic binary black hole systems. We assume that the dynamics is perturbative, i.e it admits an expansion in powers of Newton’s constant (post-Minkowskian, or PM, approximation). As applications, we compute corrections to the scattering angle in a black hole collision due to dissipative effects to leading PM order, as well as the post-Newtonian (PN) corrections to the equations of motion of binary black holes in non-relativistic orbits, which represents the leading order finite size effect in the equations of motion. The methods developed here are also applicable to the case of more general compact objects, eg. neutron stars, where the magnitude of the dissipative effects depends on non-gravitational physics (e.g, the equation of state for nuclear matter).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

magnetoARPES: Angle Resolved Photoemission Spectroscopy with magnetic field control

Angle-Resolved Photoemission Spectroscopy (ARPES) is a premier technique for understanding the electronic excitations in conductive, crystalline matter, in which the induced photocurrent is collected and dispersed in energy and angle of emission to reveal the energy- and momentum-dependent single particle spectral function A (k,ω). So far, ARPES in a magnetic field has been precluded due to the need to preserve the electron paths between the sample and detector. Here, in this paper we report progress towards “magnetoARPES”, a variant of ARPES that can be conducted in a magnetic field. It is achieved by applying a microscopic probe beam (≲10 μm) to a thinned sample mounted upon a special sample holder that generates magnetic field confined to a thin layer near the sample surface. In this geometry we could produce ARPES in magnetic fields up to around ±100 mT. The magnetic fields can be varied from purely in-plane to nearly purely out-of-plane, by scanning the probe beam across different parts of the device. We present experimental and simulated data for graphene to explore the aberrations induced by the magnetic field. These results demonstrate the viability of the magnetoARPES technique for exploring symmetry breaking effects in weak magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Quantum capacities of transducers

Abstract High-performance quantum transducers, which faithfully convert quantum information between disparate physical carriers, are essential in quantum science and technology. Different figures of merit, including efficiency, bandwidth, and added noise, are typically used to characterize the transducers’ ability to transfer quantum information. Here we utilize quantum capacity, the highest achievable qubit communication rate through a channel, to define a single metric that unifies various criteria of a desirable transducer. Using the continuous-time quantum capacities of bosonic pure-loss channels as benchmarks, we investigate the optimal designs of generic quantum transduction schemes implemented by transmitting external signals through a coupled bosonic chain. With physical constraints on the maximal coupling rate $${g}_{\max }$$ g max , the highest continuous-time quantum capacity $${Q}^{\max }\approx 31.4{g}_{\max }$$ Q max ≈ 31.4 g max is achieved by transducers with a maximally flat conversion frequency response, analogous to Butterworth electric filters. We further investigate the effect of thermal noise on the performance of transducers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe 4 Ni 3 X and Fe 3 Ni 4 X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1 0 order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Density functional theory of water with the machine-learned DM21 functional

The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years. Recently, the deep-learned DeepMind 21 (DM21) functional has been shown to overcome the limitations of traditional DFAs as it is free of delocalization error. To determine if DM21 can enable a molecular-level description of the physical properties of aqueous systems within Kohn–Sham DFT, we assess the accuracy of the DM21 functional for neutral, protonated, and deprotonated water clusters. Furthermore, we find that the ability of DM21 to accurately predict the energetics of aqueous clusters varies significantly with cluster size. Additionally, we introduce the many-body MB-DM21 potential derived from DM21 data within the many-body expansion of the energy and use it in simulations of liquid water as a function of temperature at ambient pressure. We find that size-dependent functional-driven errors identified in the analysis of the energetics of small clusters calculated with the DM21 functional result in the MB-DM21 potential systematically overestimating the hydrogen-bond strength and, consequently, predicting a more ice-like local structure of water at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Interaction of ultra relativistic ${e}^{-}{e}^{+}$ fireball beam with plasma

Ab initio simulations of the propagation in a plasma of a soon to be available relativistic electron–positron beam or fireball beam provide an effective mean for the study of microphysics relevant to astrophysical scenarios. We show that the current filamentation instability associated with some of these scenarios reaches saturation after only 10 cm of propagation in a typical laboratory plasma with a density~1017 cm-3 . The different regimes of the instability, from the purely transverse to the mixed mode filamentation, can be accessed by varying the background plasma density. The instability generates large local plasma gradients, intense transverse magnetic fields, and enhanced emission of radiation. We suggest that these effects may be observed experimentally for the first time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Directed motion of liquid crystal skyrmions with oscillating fields

Abstract Using continuum simulations, we show that under a sinusoidal electric field, liquid crystal skyrmions undergo periodic shape oscillations which produce controlled directed motion. The speed of the skyrmion is non-monotonic in the frequency of the applied field, and exhibits multiple reversals of the motion as a function of changing frequency. We map out the dynamical regime diagram of the forward and reverse motion for two superimposed ac driving frequencies, and show that the reversals and directed motion can occur even when only a single ac driving frequency is present. Using pulsed ac driving, we demonstrate that the motion arises due to an asymmetry in the relaxation times of the skyrmion shape. We discuss the connection between our results and ratchet effects observed in systems without asymmetric substrates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Axion flux monodromy discharges relax the cosmological constant

Abstract Linear axion monodromy models modulated with higher powers of fields naturally realize the quantum-mechanical flux discharge mechanism for relaxing the cosmological constant toward zero. Working with multiple copies of superposed linear and quadratic flux monodromies, each copy spanned by a pair of fluxes, we show that when the axion is very massive and so effectively decoupled, the membrane discharges relax the cosmological constant toward an attractor 0 < Λ/M 4 Pl ≪ 1. If we restrict the flux variations and the intermediate flux values to never venture beyond a finite flux range, the terminal value of the cosmological constant will be tiny but finite. We show how it can reproduce the observed scale of dark energy, and explain how to incorporate matter sector phase transitions.

Astronomy & Astrophysics↗

DOE OSTI2021

Impact of a midband gravitational wave experiment on detectability of cosmological stochastic gravitational wave backgrounds

In this report we make forecasts for the impact a future “midband” space-based gravitational wave experiment, most sensitive to 10 -2 - 10Hz,could have on potential detections of cosmological stochastic gravitational wave backgrounds (SGWBs). Specific proposed midband experiments considered are TianGo, B-DECIGO, and AEDGE. We propose a combined power-law integrated sensitivity (CPLS) curve combining GW experiments over different frequency bands, which shows the midband improves sensitivity to SGWBs by up to two orders of magnitude at 10 -2 - 10 Hz . We consider GW emission from cosmic strings and phase transitions as benchmark examples of cosmological SGWBs. We explicitly model various astrophysical SGWB sources, most importantly from unresolved black hole mergers. Using Markov Chain Monte Carlo, we demonstrated that midband experiments can, when combined with LIGO A+ and LISA, significantly improve sensitivities to cosmological SGWBs and better separate them from astrophysical SGWBs. In particular, we forecast that a midband experiment improves sensitivity to cosmic string tension G μ by up to a factor of 10, driven by improved component separation from astrophysical sources. For phase transitions, a midband experiment can detect signals peaking at 0.1–1 Hz, which for our fiducial model corresponds to early Universe temperatures of T * ~10 4 – 10 6 GeV , generally beyond the reach of LIGO and LISA. The midband closes an energy gap and better captures characteristic spectral shape information. It thus substantially improves measurement of the properties of phase transitions at lower energies of T * ~ O(10 3 ) GeV , potentially relevant to new physics at the electroweak scale, whereas in this energy range LISA alone will detect an excess but not effectively measure the phase transition parameters. Our modeling code and chains are publicly available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Data for "Integrated ab initio modelling of atomic order and magnetic anisotropy for rare-earth-free magnet design: effects of alloying additions in L1 0 FeNi."

36 MATERIALS SCIENCE↗