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DOE OSTI2024

Improving modular bootstrap bounds with integrality

We propose methods that efficiently impose integrality — i.e., the condition that the coefficients of characters in the partition function must be integers — into numerical modular bootstrap. We demonstrate the method with a number of examples where it can be used to strengthen modular bootstrap results. First, we show that, with a mild extra assumption, imposing integrality improves the bound on the maximal allowed gap in dimensions of operators in theories with a U(1) c symmetry at c = 3, and reduces it to the value saturated by the SU(4) 1 WZW model point of c = 3 Narain lattices moduli space. Second, we show that our method can be used to eliminate all but a discrete set of points saturating the bound from previous Virasoro modular bootstrap results. Finally, when central charge is close to 1, we can slightly improve the upper bound on the scaling dimension gap.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Emergence of the polydeterminant in QCD

A generalization of the determinant appears in particle physics in effective Lagrangian interaction terms that model the chiral anomaly in quantum chromodynamics (Giacosa et al. in Phys Rev D 97(9):091901, 2018, Phys Rev D 109(7):L071502, 2024), in particular in connection to mesons. This polydeterminant function, known in the mathematical literature as a mixed discriminant, associates N distinct N x N complex matrices into a complex number and reduces to the usual determinant when all matrices are taken as equal. Here, we explore the main properties of the polydeterminant applied to (quantum) fields by using a formalism and a language close to high-energy physics approaches. We discuss its use as a tool to write down novel chiral anomalous Lagrangian terms and present an explicit illustrative model for mesons. Finally, the extension of the polydeterminant as a function of tensors is shown.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Hardware-Conscious Optimization of the Quantum Toffoli Gate

While quantum computing holds great potential in combinatorial optimization, electronic structure calculation, and number theory, the current era of quantum computing is limited by noisy hardware. Many quantum compilation approaches can mitigate the effects of imperfect hardware by optimizing quantum circuits for objectives such as critical path length. Few approaches consider quantum circuits in terms of the set of vendor-calibrated operations (i.e., native gates) available on target hardware. This manuscript expands the analytical and numerical approaches for optimizing quantum circuits at this abstraction level. We present a procedure for combining the strengths of analytical native gate-level optimization with numerical optimization. Although we focus on optimizing Toffoli gates on the IBMQ native gate set, the methods presented are generalizable to any gate and superconducting qubit architecture. Our optimized Toffoli gate implementation demonstrates an 18% reduction in infidelity compared with the canonical implementation as benchmarked on IBM Jakarta with quantum process tomography. Assuming the inclusion of multi-qubit cross-resonance (MCR) gates in the IBMQ native gate set, we produce Toffoli implementations with only six multi-qubit gates, a 25% reduction from the canonical eight multi-qubit implementations for linearly connected qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Constraining $\mathcal{f(R)}$ gravity with a $\mathcal{k}$-cut cosmic shear analysis of the Hyper Suprime-Cam first-year data

Here, using Subaru Hyper Suprime-Cam (HSC) year 1 data, we perform the first k-cut cosmic shear analysis constraining both Λ CDM and f(R) Hu-Sawicki modified gravity. To generate the f(R) cosmic shear theory vector, we use the matter power spectrum emulator trained on COLA (COmoving Lagrangian Acceleration) simulations [Phys. Rev. D 103, 123525 (2021)]. The k-cut method is used to significantly down-weight sensitivity to small scale (k > 1h Mpc -1 ) modes in the matter power spectrum where the emulator is less accurate, while simultaneously ensuring our results are robust to baryonic feedback model uncertainty. We have also developed a test to ensure that the effects of poorly modeled small scales are nulled as intended. For Λ CDM we find S 8 =σ 8 (Ω m /0.3) 0.5 =0.789$^{+0.039}_{-0.022}$, while the constraints on the f(R) modified gravity parameters are prior dominated. In the future, the k-cut method could be used to constrain a large number of theories of gravity where computational limitations make it infeasible to model the matter power spectrum down to extremely small scales.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Ab Initio Methods for L-edge X-ray Absorption Spectroscopy

The theoretical prediction of X-ray absorption spectra (XAS) has become common- place in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until recently few rst-principles works have mod- eled L-edge XAS due to the presence of strong spin-orbit coupling in the 2p orbitals which splits the observed peaks into multiple groups of features. Therefore, a proper description of spin-orbit coupling is vital for the successful prediction of L-edge spectra. A number of new approaches that incorporate spin-orbit coupling have recently made advances in the computation of L-edge spectra. In this review, we describe recent work in computational L-edge XAS and how these methods may continue to improve in the future. Comparison of the advantages and disadvantages of the various approaches are considered, with special attention to not only the computational cost of the level of theory, but also the various approaches that can be used to compute the absorption spectra with a large number of high energy excited states.

Kasper, Joseph M.↗

DOE OSTI2020

On positive geometry and scattering forms for matter particles

We initiate the study of positive geometry and scattering forms for tree-level amplitudes with matter particles in the (anti-)fundamental representation of the color/flavor group. As a toy example, we study the bi-color scalar theory, which supplements the bi-adjoint theory with scalars in the (anti-)fundamental representations of both groups. Using a recursive construction we obtain a class of unbounded polytopes called open associahedra (or associahedra with certain facets at infinity) whose canonical form computes amplitudes in bi-color theory, for arbitrary number of legs and flavor assignments. In addition, we discuss the duality between color factors and wedge products, or "color is kinematics", for amplitudes with matter particles as well.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Surface Kinematics and the Canonical Yang-Mills All-Loop Integrand

It has been a long-standing challenge to define a canonical loop integrand for nonsupersymmetric gluon scattering amplitudes in the planar limit. Naive integrands are inflicted with 1 / 0 ambiguities associated with tadpoles and massless external bubbles, which destroy integrand-level gauge invariance as well as consistent on-shell factorization on single loop cuts. In this Letter, we show that this essentially kinematical obstruction to defining “the” integrand for Yang-Mills theory has a structural solution, handed to us by the formulation of gluon amplitudes in terms of curves on surfaces. This defines “surface kinematics” generalizing momenta, making it possible to define the integrand satisfying both a (surface generalized) notion of gauge-invariance and consistent loop cuts. The integrand also vanishes at infinity in appropriate directions, allowing it to be recursively computed for nonsupersymmetric Yang-Mills theory in any number of dimensions. We illustrate these ideas through one loop for all multiplicity, and for the simplest two-loop integrand. Published by the American Physical Society 2025

Arkani-Hamed, Nima↗

DOE OSTI2025

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

Efficient and accurate computation of molecular Auger electron spectra for larger systems is limited by the rapid increase in the number of doubly ionized final states as the system size grows. Here, in this work, we benchmark the application of multiconfiguration pair-density functional theory with a restricted active space (RAS) reference wave function for computing the carbon K-edge decay spectra of 20 organic molecules. Decay rates are computed within the one-center approximation. We evaluate the performance of different basis sets and on-top functionals and find that multiconfiguration pair-density functional theory achieves accuracy comparable to RAS followed by second-order perturbation theory, but at significantly lower computational cost.

Fouda, Adam E. A. [Argonne National Laboratory (AN↗

DOE OSTI2025

Prediction of Solute Segregation at Metal/Oxide Interfaces Using Machine Learning Approaches

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y 2 O 3 interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies (𝐸 𝑆𝑒𝑔 ) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining 𝐸 𝑆𝑒𝑔 . Moreover, the segregation behavior at a specific Fe/Y 2 O 3 interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y 2 O 3 interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

On gauge amplitudes first appearing at two loops

We study scattering amplitudes in massless non-abelian gauge theory where all outgoing gluons have positive helicity. It has been argued recently by Costello that for a particular fermion representation (8 fundamentals plus one antisymmetric-tensor representation in SU(N)) the one-loop amplitudes vanish identically. We show that this vanishing leads to previously-observed identities among one-loop color-ordered partial amplitudes. We then turn to two loops, where Costello has computed the all-plus amplitudes for this theory, as rational functions of the kinematics for any number of gluons using the celestial chiral algebra (CCA) bootstrap. We show that in dimensional regularization, these two-loop amplitudes are not rational, and they are not even finite as ϵ → 0. However, the finite remainder for four gluons agrees with the formula by Costello. In addition, we provide a mass regulator for the infrared-divergent loop integrals; with this regulator, the CCA bootstrap formula is recovered exactly. Finally, we use the CCA bootstrap to compute the double-trace terms in the theory at two loops for an arbitrary number of gluons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

On gauge amplitudes first appearing at two loops

Dixon, Lance J↗

DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Decomposition of Feynman integrals by multivariate intersection numbers

We present a detailed description of the recent idea for a direct decomposition of Feynman integrals onto a basis of master integrals by projections, as well as a direct derivation of the differential equations satisfied by the master integrals, employing multivariate intersection numbers. We discuss a recursive algorithm for the computation of multivariate intersection numbers, and provide three different approaches for a direct decomposition of Feynman integrals, which we dub the straight decomposition, the bottom-up decomposition, and the top-down decomposition. These algorithms exploit the unitarity structure of Feynman integrals by computing intersection numbers supported on cuts, in various orders, thus showing the synthesis of the intersection-theory concepts with unitarity-based methods and integrand decomposition. We perform explicit computations to exemplify all of these approaches applied to Feynman integrals, paving a way towards potential applications to generic multi-loop integrals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Correlating isothermal compressibility to nucleon fluctuations in the inner crust of neutron stars

The question of how and which physical observables or thermodynamic parameters can best predict the onset of a possible phase transition in the inner crust of neutron stars remains largely unresolved. Here, using semiclassical Monte Carlo simulations, we investigate the isothermal compressibility and density fluctuations in a region of relevance to the dynamics of the inner crust. We show that the isothermal compressibility serves as a robust observable to characterize the transition from the nonuniform crust to the uniform core for proton fractions over 0.2. Moreover, we show explicitly how the two-component isothermal compressibility, computed using the Kirkwood-Buff theory, is directly connected to the fluctuations in the number density, recorded in the grand canonical ensemble by monitoring the number of particles in a small volume located at the center of the simulation box. That is, we compute mean-square particle fluctuations and compare them against the isothermal compressibility for different proton fractions. Although our results show that the mean-square particle fluctuations are proportional to the isothermal compressibility, the lack of a perfect correlation is attributed to the relatively small number of particles included in the simulations. The nonunity slope observed in the dimensionless isothermal compressibility—total nucleon fluctuation variance relationship suggests that the inner crust of neutron stars is composed of anisotropic and inhomogeneous matter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Microscopic calculation of fission product yields for odd-mass nuclei

Fission data are essential inputs to reaction networks involved in nucleosynthesis simulations and nuclear forensics. In such applications as well as in the description of multichance fission, the characteristics of fission for odd-mass nuclei are just as important as those for even-even nuclei. The fission theories that aim at explicitly describing fission dynamics are typically based on some variant of the nuclear mean-field theory. In such cases, the treatment of systems with an odd number of particles is markedly more involved, both formally and computationally. In this article, we use the blocking prescription of the Hartree-Fock-Bogoliubov theory with Skyrme energy functionals to compute the deformation properties of odd-mass uranium isotopes. We show that the resulting fission fragment distributions depend quite significantly on the spin of the odd neutron. By direct calculation of the spin distribution of the fissioning nucleus, we propose a methodology to rigorously predict the charge and mass distributions in odd-mass nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Observable-projected ensembles

Measurements in many-body quantum systems can generate non-trivial phenomena, such as preparation of long-range entangled states, dynamical phase transitions, or measurement-altered criticality. Here, we introduce a new measurement scheme that produces an ensemble of mixed states in a subsystem, obtained by measuring a local Hermitian observable on part of its complement. We refer to this as the observable-projected ensemble . Unlike standard projected ensembles-where pure states are generated by projective measurements on the complement-our approach involves projective partial measurements of specific observables. This setup has two main advantages: theoretically, it is amenable to analytical computations, especially within conformal field theories. Experimentally, it requires only a linear number of measurements, rather than an exponential one, to probe the properties of the ensemble. As a first step in exploring the observable-projected ensemble, we investigate its entanglement properties in conformal field theory and perform a detailed analysis of the free compact boson.

Milekhin, Alexey [California Institute of Technolo↗

DOE OSTI2026

Quantum simulation of massive Thirring and Gross--Neveu models for arbitrary number of flavors

The study of fermionic quantum field theories is an important problem for realizing the standard model of particle physics on a quantum computer. As a step towards this goal, we consider the massive Thirring and Gross--Neveu models with arbitrary number of fermion flavors, $N_f$, discretized on a spatial one-dimensional lattice of size $L$ in the Hamiltonian formulation. We compute the gate complexity using the higher-order product formula and using block-encoding/qubitization and quantum singular value transformations in the limit of large $N_f$ and $L$. We also prepare the ground states of both models with excellent fidelity for system sizes up to 20 qubits with $N_f = 1,2,3,4$ using the adaptive-variational quantum imaginary time algorithm. In addition, we also classify the dynamical Lie algebras of these relativistic fermionic models and show that they belong to the same isomorphism class. Our work is a concrete step towards the quantum simulation of real-time dynamics of large $N_f$ fermionic quantum field theories models relevant for chiral symmetry breaking, understanding dimensional transmutation, and exploring the conformal window of field theories on near-term and early fault-tolerant quantum computers.

FOS: Physical sciences↗

DOE OSTI2017

Non-Gaussianities due to relativistic corrections to the observed galaxy bispectrum

High-precision constraints on primordial non-Gaussianity (PNG) will significantly improve our understanding of the physics of the early universe. Among all the subtleties in using large scale structure observables to constrain PNG, accounting for relativistic corrections to the clustering statistics is particularly important for the upcoming galaxy surveys covering progressively larger fraction of the sky. We focus on relativistic projection effects due to the fact that we observe the galaxies through the light that reaches the telescope on perturbed geodesics. These projection effects can give rise to an effective f {sub NL} that can be misinterpreted as the primordial non-Gaussianity signal and hence is a systematic to be carefully computed and accounted for in modelling of the bispectrum. We develop the technique to properly account for relativistic effects in terms of purely observable quantities, namely angles and redshifts. We give some examples by applying this approach to a subset of the contributions to the tree-level bispectrum of the observed galaxy number counts calculated within perturbation theory and estimate the corresponding non-Gaussianity parameter, f {sub NL}, for the local, equilateral and orthogonal shapes. For the local shape, we also compute the local non-Gaussianity resulting from terms obtained using the consistency relation for observed number counts. Our goal here is not to give a precise estimate of f {sub NL} for each shape but rather we aim to provide a scheme to compute the non-Gaussian contamination due to relativistic projection effects. For the terms considered in this work, we obtain contamination of f {sub NL}{sup loc} ∼ O(1).

79 ASTRONOMY AND ASTROPHYSICS↗