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DOE OSTI2024

Exponential Improvements in the Simulation of Lattice Gauge Theories Using Near-Optimal Techniques

We report a first-of-its-kind analysis on post-Trotter simulation of U(1), SU(2), and SU(3) lattice gauge theories including fermions in arbitrary spatial dimension. We provide explicit circuit constructions as well as T-gate counts and logical qubit counts for Hamiltonian simulation. We find a reduction of up to 25 orders of magnitude in space-time volume over Trotter methods for simulations of non-Abelian lattice gauge theories relevant to the standard model. This improvement results from our algorithm having polynomial scaling with the number of colors in the gauge theory, achieved by utilizing oracle constructions relying on the sparsity of physical operators, in contrast to the exponential scaling seen in state-of-the-art Trotter methods, which employ explicit mappings onto Pauli operators. Our work demonstrates that the use of advanced algorithmic techniques leads to dramatic reductions in the cost of simulating fundamental interactions, bringing it in step with resources required for first-principles quantum simulation of chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Fundamental Studies of Adhesion of Dust to PV Module Surfaces: Chemical and Physical Relationships at the Microscale

Photovoltaic (PV) module soiling is a growing area of concern for performance and reliability. This paper provides evaluations of the fundamental interactions of dust/soiling particles with several PV module surfaces. The purpose is to investigate the basic mechanisms involving the chemistry, morphology, and resulting particle adhesion to the first photon-incident surface. The evaluation and mapping of the chemistry and composition of single dust particles collected from operating PV module surfaces are presented. The first correlated direct measurements of the adhesive force of individual grains from field-operating collectors on identical PV module glass are reported, including correlations with specific compositions. Special microscale atomic force microscopy techniques are adapted to determine the force between the particle and the module glass surface. Results are presented for samples under dry and moisture-exposed conditions, confirming the effects of cementation for surfaces having soluble mineral and/or organic concentrations. Additionally, the effects of hydrocarbon fuels on the enhanced bonding of soiling particles to surfaces are determined for samples from urban and highly trafficked regions. Comparisons between glass and dust-mitigating superhydrophobic and superhydrophilic coatings are presented. Potential limitations of this proximal probe technique are discussed in terms of results and initial proof-of-concept experiments.

14 SOLAR ENERGY↗

DOE OSTI2024

Peter Higgs (1929–2024)

Peter Ware Higgs, a particle physics icon, died on 8 April at the age of 94. Higgs illuminated the path to understanding how exact symmetries obeyed by the laws of nature might be masked by an asymmetric ground state that is an outcome of symmetrical laws. In 1964, he posited that a field filling all of space could be the agent that hides the underlying symmetries of the fundamental interactions. Additionally, when excited, the field reveals itself as a massive unstable particle. In the context of a joint theory of electromagnetism and the weak interaction, that particle—popularly called the Higgs boson—emerged as the keystone of the standard model of particle physics. The decades-long search for the boson engaged the passion of thousands of scientists and engineers and stirred the curiosity of the public the world over.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

On the extraction of cross sections for π{sup 0} and η photoproduction off neutrons from deuteron data

We discuss the procedure of extracting the photoproduction cross section for neutral pseudoscalar mesons off neutrons from deuteron data. The main statement is that the final-state-interaction corrections for the proton and neutron target are in general not equal, but for π{sup 0} production there are special cases where they have to be identical and there are large regions in the parameter space of incident photon energy and pion polar angle, Θ*, where they happen to be quite similar. The corrections for both target nucleons are practically identical for π0 production in the energy range of the Δ(1232)3/2+ resonance due to the specific isospin structure of this excitation. Also above the Δ-isobar range large differences between proton and neutron correction factors are only predicted for extreme forward angles (Θ* *lt; 20°), but the results are similar for larger angles. The case of η photoproduction is also briefly considered. Numerical results for the γp → π{sup 0}p and γn → π{sup 0}n correction factors are discussed. Also the model description for the available data on the differential γd → π{sup 0}pn cross sections are given.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Elastic scattering of light nuclei through a simple potential model

The phase function method is adapted to deal with the scattering on our proposed interactions for α–α and α–{sup 3}He systems. The effect of the electromagnetic interaction is included in terms of a screened Coulomb potential. Based on our proposed potential models we present results for α–α and α–{sup 3}He elastic scattering phase shifts which compare well with more detailed calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Towards a muon collider

A muon collider would enable the big jump ahead in energy reach that is needed for a fruitful exploration of fundamental interactions. The challenges of producing muon collisions at high luminosity and 10 TeV centre of mass energy are being investigated by the recently-formed International Muon Collider Collaboration. This Review summarises the status and the recent advances on muon colliders design, physics and detector studies. The aim is to provide a global perspective of the field and to outline directions for future work.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Quantum information meets high-energy physics: input to the update of the European strategy for particle physics

Some of the most astonishing and prominent properties of Quantum Mechanics, such as entanglement and Bell nonlocality, have only been studied extensively in dedicated low-energy laboratory setups. The feasibility of these studies in the high-energy regime explored by particle colliders was only recently shown and has gathered the attention of the scientific community. For the range of particles and fundamental interactions involved, particle colliders provide a novel environment where quantum information theory can be probed, with energies exceeding by about 12 orders of magnitude those employed in dedicated laboratory setups. Furthermore, collider detectors have inherent advantages in performing certain quantum information measurements and allow for the reconstruction of the state of the system under consideration via quantum state tomography. Here, we elaborate on the potential, challenges, and goals of this innovative and rapidly evolving line of research and discuss its expected impact on both quantum information theory and high-energy physics.

Physics↗

DOE OSTI2020

Length scales and scale-free dynamics of dislocations in dense solid solutions

The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe 0.70 Ni 0.11 Cr 0.19 over a range of stresses and temperatures. These roughness profiles reveal the hallmark features of a depinning transition. Namely, below a temperature-dependent critical stress, the dislocation line exhibits roughness in two different length scale regimes which are divided by a so-called correlation length. This correlation length increases with applied stress and at the critical stress (depinning transition or yield stress) formally goes to infinity. Above the critical stress, the line roughness profile converges to that of a random noise field. Motivated by these results, a physical model is developed based on the notion of coherent line bowing over all length scales below the correlation length. Above the correlation length, the solute field prohibits such coherent line bow outs. Using this model, we identify potential gaps in existing theories of solid solution strengthening and show that recent observations of length-dependent dislocation mobilities can be rationalized.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Ultrafast dynamics of electron-phonon coupling in a metal

In the past decade, the advent of time-resolved spectroscopic tools has provided a new ground to explore fundamental interactions in solids and to disentangle degrees of freedom whose coupling leads to broad structures in the frequency domain. Here, time- and angle-resolved photoemission spectroscopy (tr-ARPES) has been utilized to directly study the relaxation dynamics of a metal in the presence of electron-phonon coupling. The effect of photo-excitations on the real and imaginary part of the self-energy as well as the time scale associated with different recombination processes are discussed. In contrast with a theoretical model, the phonon energy does not set a clear scale governing quasiparticle dynamics, which is also different from the results observed in a superconducting material. These results point to the need for a more complete theoretical framework to understand electron-phonon interaction in a photo-excited state.

36 MATERIALS SCIENCE↗

DOE OSTI2020

SSA Monte Carlo and Master Equation Modeling of Neutron Leakage Distributions

Strongly stochastic neutron populations in highly subcritical multiplying media containing weak spontaneous fission sources are unique indicators of the presence of SNM. For instance, in neutron multiplicity counting, an extended tail in the count number probability distribution is observed that is a characteristic of and sensitive to the amount of SNM present. Theoretical modeling and efficient computation of stochastic neutron distributions are complementary to experimental measurements and moreover shed light on the fundamental interactions and transport processes that underlie nuclear signatures. Modeling approaches that are intermediate between gross-system level models and high-fidelity but computationally demanding Monte Carlo simulations are of particular interest in this regard. Furthermore we present three advances on existing work in point kinetic or lumped geometry: (i) implementation of the Stochastic Simulation Algorithm (SSA), a system state-updating Monte Carlo method that is more e cient than single-event Monte Carlo in lumped geometries, (ii) application of the backward Master equation to obtain time-gated count moments, and (iii) reconstructing the count number distribution from the deterministically computed moments using a generalized Laguerre polynomial expansion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Nucleation, growth, and superlattice formation of nanocrystals observed in liquid cell transmission electron microscopy

This work reviews the advancements and prospects of liquid cell transmission electron microscopy (TEM) imaging and analysis methods in understanding the nucleation, growth, etching, and assembly dynamics of nanocrystals. The bonding of atoms into nanoscale crystallites produces materials with nonadditive properties unique to their size and geometry. The recent application of in situ liquid cell TEM to nanocrystal development has initiated a paradigm shift, (1) from trial-and-error synthesis to a mechanistic understanding of the “synthetic reactions” responsible for the emergence of crystallites from a disordered soup of reactive species (e.g., ions, atoms, molecules) and shape-defined growth or etching; and (2) from post-processing characterization of the nanocrystals’ superlattice assemblies to in situ imaging and mapping of the fundamental interactions and energy landscape governing their collective phase behaviors. Imaging nanocrystal formation and assembly processes on the single-particle level in solution immediately impacts many existing fields, including materials science, nanochemistry, colloidal science, biology, environmental science, electrochemistry, mineralization, soft condensed-matter physics, and device fabrication.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Magnets for Muon 6D Cooling Channels

The Helical Cooling Channel (HCC), an innovative technique for six-dimensional (6D) cooling of muon beams using a continuous absorber inside superconducting magnets, has shown considerable promise based on analytic and simulation studies. The implementation of this revolutionary method of muon cooling requires high field superconducting magnets that provide superimposed solenoid, helical dipole, and helical quadrupole fields. Novel magnet design concepts are required to provide HCC magnet systems with the desired fields for 6D muon beam cooling. New designs feature simple coil configurations that produce these complex fields with the required characteristics, where new high field conductor materials are particularly advantageous. The object of the program was to develop designs and construction methods for HCC magnets and design a magnet system for a 6D muon beam cooling channel. If successful the program would develop the magnet technologies needed to create bright muon beams for many applications ranging from scientific accelerators and storage rings to beams to study material properties and new sources of energy. Examples of these applications include energy frontier muon colliders, Higgs and neutrino factories, stopping muon beams for studies of rare fundamental interactions and muon catalyzed fusion, and muon sources for cargo screening for homeland security.

43 PARTICLE ACCELERATORS↗

DOE OSTI2016

Compton Scattering Polarimetry for the Determination of the Proton's Weak Charge Through Measurements of the Parity-Violating Asymmetry of 1H(e,e')p

The Standard Model has been a theory with the greatest success in describing the fundamental interactions of particles. As of the writing of this dissertation, the Standard Model has not been shown to make a false prediction. However, the limitations of the Standard Model have long been suspected by its lack of a description of gravity, nor dark matter. Its largest challenge to date, has been the observation of neutrino oscillations, and the implication that they may not be massless, as required by the Standard Model. The growing consensus is that the Standard Model is simply a lower energy effective field theory, and that new physics lies at much higher energies. The Q weak Experiment is testing the Electroweak theory of the Standard Model by making a precise determination of the weak charge of the proton (Q p w ). Any signs of "new physics" will appear as a deviation to the Standard Model prediction. The weak charge is determined via a precise measurement of the parity-violating asymmetry of the electron-proton interaction via elastic scattering of a longitudinally polarized electron beam of an un-polarized proton target. The experiment required that the electron beam polarization be measured to an absolute uncertainty of 1%. At this level the electron beam polarization was projected to contribute the single largest experimental uncertainty to the parity-violating asymmetry measurement. This dissertation will detail the use of Compton scattering to determine the electron beam polarization via the detection of the scattered photon. I will conclude the remainder of the dissertation with an independent analysis of the blinded Q weak .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite

Charge transfer and charge transport in photoactivated systems are fundamental processes that underlie solar energy capture, solar energy conversion, and photoactivated catalysis, both organometallic and enzymatic. We developed methods, algorithms, and software tools needed for reliable treatment of the underlying physics for charge transfer and charge transport, an undertaking with broad applicability to the goals of the fundamental-interaction component of the Department of Energy Office of Basic Energy Sciences and the exascale initiative of the Office of Advanced Scientific Computing Research.

14 SOLAR ENERGY↗

DOE OSTI2020

Computational Modeling To Adapt Neutralizing Antibody

Monoclonal antibodies (mAbs) is the leading therapy for viral infections because it provides immediate protection and can be administered at higher levels than in a natural immune response. Finding mAbs that neutralize a broad spectrum of viral targets has proven difficult because many species and strains exist and blanket targeting is a slow and laborious process to experimentally screen 108 variants. A new method is needed to rapidly redesign mAbs for homologous targets. This project speeds up redesign using structure-based computational design to reduce the mAbs search space to a manageable level and screen mutants at a much higher rate than in experiments. Computation will also provide critical knowledge about the fundamental interactions. The project will adapt S230, a human antibody that neutralizes SARS-CoV, to neutralize SARS-COV-2.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Nanoporous Materials Genome Center Final Technical Report

Nanoporous materials (NPMs), including zeolites/zeotypes, metal-organic frameworks (MOFs), covalent organic frameworks, polymers with intrinsic microporosity, and molecular cages, possess enormous potential in diverse areas relevant to the DOE Office of Science Basic Energy Sciences (BES) mission and objectives. The Nanoporous Materials Genome Center (NMGC) has developed exascale-ready software, computational/theoretical chemistry methods, and data-driven science approaches that enable (i) the de-novo design of functional NPMs for chemical separation and catalysis tasks of increasing complexity, (ii) the discovery of the most promising functional NPMs from databases of synthesized and hypothetical adsorbent structures and the optimization of process conditions for specific applications, and (iii) the microscopic-level understanding of the fundamental interactions underlying the function of NPMs including hierarchical architectures, composite materials, responsive frameworks that may undergo phase transitions or post-synthetic modifications, and materials containing defects, partial disorder, or interfaces. A pivotal part of the NMGC project has been a tight collaboration between leading experimental groups for synthesis and characterization of NPMs and of computational groups that allowed for iterative feedback. The NMGC project has resulted in the publication of more than 290 research and review articles including more than 60 publications in high-impact journals and more than 15 journal covers. NMGC publications have already received more than 20,000 citations (with more than 3,000 citations per year in 2021, 2022, and 2023) and contribute to an h-index of more than 72. The NMGC award has supported collaborative research involving 28 research groups and contributed to the training of more than 40 postdocs, more than 60 graduate students, and more than 20 undergraduate students with broad expertise in data-driven science approaches, computational chemistry methods, and high-performance computing, in addition to the skills to thrive in an integrated experimental and computational research environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Bounds on Lorentz Violation Parameters in the DUNE Experiment

The Standard Model (SM) has been highly successful in describing fundamental interactions, yet phenomena like neutrino oscillations point to physics beyond its framework. Among the proposed extensions, Lorentz invariance violation (LIV) stands out as a compelling possibility. Long-baseline neutrino experiments such as DUNE, with its 1300 km baseline, offer a promising setting to test LIV effects with high precision. In this work, we evaluate DUNE s sensitivity to LIV by analyzing event rates and oscillation probabilities using the GLoBES framework. A custom implementation of LIV parameters was employed to derive bounds on the aa and cc matrices, identifying the parameter values that lead to a 10% deviation from the standard oscillation probability. Our results show partial agreement with previous studies for the aa parameters, while deviations in the cc parameters highlight the impact of differing methodologies and sensitivities. These findings reinforce the relevance of LIV searches and motivate further theoretical and experimental efforts in this direction.

Cruz, Thiago. [Tech. Fed. Parana U.]↗

DOE OSTI2026

SUSY 2025 at UC Santa Cruz (Final Technical Report)

The 32nd International Conference on Supersymmetry and the Unification of Fundamental Interactions (SUSY 2025) took place from August 18--23, 2025. During the week preceding the SUSY 2025 conference, the associated pre-SUSY school took place from August 11--15, 2025. Both events were organized and hosted by the Santa Cruz Institute for Particle Physics at the University of California, Santa Cruz. The SUSY 2025 conference brought together theorists and experimentalists specializing in particle physics, astroparticle physics, cosmology, mathematical physics, and string theory to discuss recent developments in these areas, with a focus on theoretical aspects and experimental searches associated with phenomena that lie beyond the Standard Model of particle physics and the standard mathematical framework of modern cosmology. The pre-SUSY school provided advanced pedagogical lectures for graduate students and early-career postdoctoral researchers on many of the foundational topics that were subsequently addressed in the main SUSY 2025 conference that followed. DOE support helped increase accessibility for early-career scientists by covering conference support costs that enabled free participation in the pre-SUSY school and substantially reduced registration fees for students attending the conference.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗