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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Soft gravitons in the BFSS matrix model

BFSS proposed that asymptotically flat M-theory is dual to a large N limit of the matrix quantum mechanics describing N nonrelativistic D0-branes. Recent insights on the soft symmetries of any quantum theory of gravity in asymptotically flat space are applied to the BFSS matrix model. It is shown that soft gravitons are realized by submatrices whose rank is held fixed in the large N M-theory limit, rather than the usual linear scaling with N for hard gravitons. The soft expansion is identified with the large N expansion and the soft theorem becomes a universal formula for the quantum mechanical scattering of such submatrix excitations. This formula is shown to be the Ward identity of large type IIA U(1) RR asymptotic gauge symmetry in the matrix model, whose asymptotic boundaries are at future and past timelike infinity.

1/N Expansion↗
DOE OSTI2023

Multi-site reaction dynamics through multi-fragment density matrix embedding

The practical description of disordered chemical reactions, where the reactions involve multiple species at multiple sites, is presently a challenge using correlated electronic structure methods due to their high computational cost and steep scaling. Here, we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.

Chemistry↗
DOE OSTI2025

Information theory optimization of signals from small-angle scattering measurements

Small-angle X-ray scattering (SAXS) of particles in solution informs on the conformational states and assemblies of biological macromolecules (bioSAXS) outside of cryo- and solid-state conditions. In bioSAXS, the SAXS measurement under dilute conditions is resolution limited, and through an inverse Fourier transform, the measured SAXS intensities directly relate to the physical space occupied by the particles via the P (r)-distribution. Yet, this inverse transform of SAXS data has been historically cast as an ill-posed, ill-conditioned problem requiring an indirect approach. Here, we show that through the applications of matrix and information theories, the inverse transform of SAXS intensity data is a well-conditioned problem. The so-called ill-conditioning of the inverse problem is directly related to the Shannon number. By exploiting the oversampling enabled by modern detectors, a direct inverse Fourier transform of the SAXS data is possible, provided the recovered information does not exceed the Shannon number. The Shannon limit corresponds to the maximum number of significant singular values that can be recovered in a SAXS experiment, suggesting this relationship is a fundamental property of band-limited inverse integral transform problems. This correspondence reduces the complexity of the inverse problem to the Shannon limit and maximum dimension. We propose a hybrid scoring function using an information theory framework that assesses both the quality of the model-data fit as well as the quality of the recovered P (r)-distribution. The hybrid score utilizes the Akaike information criteria and Durbin-Watson statistic that considers parameter-model complexity, i.e., degrees of freedom, and the randomness of the model-data residuals. The described tests and findings extend the boundaries for bioSAXS by completing the information theory formalism initiated by Peter B. Moore to enable a quantitative measure of resolution in SAXS, robustly determine maximum dimension, and more precisely define the best parameter model appropriately representing the observed scattering data.

Rambo, Robert P. [Science and Technology Facilitie↗
DOE OSTI2023

Precision test of gauge/gravity duality in D0-brane matrix model at low temperature

We test the gauge/gravity duality between the matrix model and type IIA string theory at low temperatures with unprecedented accuracy. To this end, we perform lattice Monte Carlo simulations of the Berenstein-Maldacena-Nastase (BMN) matrix model, which is the one-parameter deformation of the Banks-Fischler-Shenker-Susskind (BFSS) matrix model, taking both the large N and continuum limits. We leverage the fact that sufficiently small flux parameters in the BMN matrix model have a negligible impact on the energy of the system while stabilizing the flat directions so that simulations at smaller N than in the BFSS matrix model are possible. Hence, we can perform a precision measurement of the large N continuum energy at the lowest temperatures to date. The energy is in perfect agreement with supergravity predictions including estimations of α'-corrections from previous simulations. At the lowest temperature where we can simulate efficiently (T = 0.25λ 1/3 , where λ is the ’t Hooft coupling), the difference in energy to the pure supergravity prediction is less than 10%. Furthermore, we can extract the coefficient of the 1/N 4 corrections at a fixed temperature with good accuracy, which was previously unknown.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Two-loop electroweak corrections to the Top-Quark Contribution to ϵ K

The parameter ϵ K measures CP violation in the neutral kaon system. It is a sensitive probe of new physics and plays a prominent role in the global fit of the Cabibbo-Kobabyashi-Maskawa matrix. The perturbative theory uncertainty is currently dominated by the top-quark contribution. Here, we present the calculation of the full two-loop electroweak corrections to the top-quark contribution to ϵ K , including the resummation of QED-QCD logarithms. We discuss different renormalization prescriptions for the electroweak input parameters. In the traditional normalization of the weak Hamiltonian with two powers of the Fermi constant G F , the top-quark contribution is shifted by –1%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Asymptotics of the General Solution of a Linear Singularly Perturbed System of Higher-Order Differential Equations with Degenerations

By using the theory of polynomial matrix pencils, we construct the asymptotics of linearly independent solutions of homogeneous singularly perturbed system of linear differential equations of any order m with matrices at higher derivatives degenerating as a small parameter approaches zero. The general case is analyzed. In this case, the limit matrix pencil has several finite and infinite elementary divisors of both the same and different multiplicities. The corresponding asymptotic estimates are presented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Majorana zero modes in Y -shape interacting Kitaev wires

Motivated by the recent experimental realization of minimal Kitaev chains using quantum dots, we investigate the Majorana zero modes (MZM) in Y-shape Kitaev wires. We solve the associated Kitaev models analytically at the sweet spot (t h = Δ) and derive the exact form of MZM wave-functions in this geometry. We observed exotic multi-site MZMs located near the junction center, on the nearby edge sites of each leg. This result is important for potential braiding of Majoranas and the performance of Y-junctions made from arrays of quantum dots. Furthermore, we study the stability of local (single-site) and multi-site MZMs modes in the presence of Coulomb repulsion, using density matrix renormalization group theory. Our local density-of-states calculation shows that these multi-site MZMs are as equally topologically protected as the single-site MZMs when in the presence of Coulomb repulsion or when away from the sweet-spot.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum order by disorder in frustrated spin nanotubes

Here we investigate quantum order by disorder in a frustrated spin nanotube formed by wrapping a J1–J2 Heisenberg model at 45° around a cylinder. Using Schwinger boson theory and density matrix renormalization group (DMRG), we have computed the ground-state phase diagram to reveal a Z2 phase in which collinear spin stripes form a right- or left-handed helix around the nanotube. We have derived an analytic estimate for the critical η c = J 1 /2J 2 of the Z 2 -helical phase transition, which is in agreement with the DMRG results. By evaluating the entanglement spectrum and nonlocal string order parameters we discuss the topology of the Z 2 -helical phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Toward a unified description of hadron scattering at all energies

The construction of general amplitudes satisfying symmetries and S -matrix constraints has been the primary tool in studying the spectrum of hadrons for over half a century. In this work, we present a new parametrization, which can fulfill many expectations of S -matrix and Regge theory and connects the essential physics of hadron scattering in the resonance region and in asymptotic limits. In this construction, dynamical information is entirely contained in Regge trajectories that generalize resonance poles in the complex energy plane to moving poles in the angular momentum plane. We highlight the salient features of the model, compare with existing literature on dispersive and dual amplitudes, and benchmark the formalism with an initial numerical application to the ρ and σ / f 0 ( 500 ) mesons in π π scattering. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Gaussian Process Regression under Computational and Epistemic Misspecification

Gaussian process regression is a classical kernel method for function estimation and data interpolation. In large data applications, computational costs can be reduced using low-rank or sparse approximations of the kernel. This paper investigates the effect of such kernel approximations on the interpolation error. We introduce a unified framework to analyze Gaussian process regression under important classes of computational misspecification: Karhunen-Loève expansions that result in low-rank kernel approximations, multiscale wavelet expansions that induce sparsity in the covariance matrix, and finite element representations that induce sparsity in the precision matrix. Furthermore, our theory also accounts for epistemic misspecification in the choice of kernel parameters.

Gaussian process regression↗
DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Lorentz symmetry and IR structure of the BFSS matrix model

The BFSS matrix model relates flat space M-theory to a large N limit of matrix quantum mechanics describing N non-relativistic D0-branes. M-theory, being a theory of gravity in flat space, has a rich infrared structure that includes various soft theorems and an infinite set of conserved charges associated to asymptotic symmetries. In this work, we ask: to what extent is this infrared structure present in BFSS? We find that all the salient features concerning the infrared structure of M-theory carry over naturally to the quantum mechanics dual. Moreover, we demonstrate that the dual statement of the soft graviton theorem in the matrix model implies that D0-brane scattering amplitudes in BFSS enjoy the full 11d Lorentz symmetry of M-theory, a claim which has been long anticipated. We also offer several first-principle consistency checks for our findings, including a computation of the soft theorem which does not presuppose the BFSS duality and a non-trivial match between several known symmetries of M-theory and BFSS that appear naturally in this formalism. These calculations give non-perturbative evidence in support of the BFSS duality as a model of flat space holography.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Electroweak box diagrams on the lattice for pion and neutron decay

CKM matrix is unitary by construction in the standard model(SM). The recent analyses on the first row of CKM matrix show ≈3σ tension with unitarity. Nonperturbative calculations of the radiative corrections can reduce the theory uncertainty in CKM matrix elements. Here we compute the electroweak box contribution to the pion and kaon β decays using seven Nf = 2 + 1 + 1 HISQ-Clover lattice with various pion mass and lattice spacing. The continuum and chiral limit is taken using the leading dependence on M π and a, where M π extrapolation is taken to the physical pion mass and SU(3) symmetric mass for pion and kaon box contribution, respectively. Our results are $\square^{VA}_{γW}|_{π}$ = 2.820(28) × 10 –3 and $\square^{VA}_{γW}|_{K}$ = 2.384(17) × 10 –3 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Perturbative unorientable JT gravity and matrix models

We consider an orthogonal polynomial formulation of the double scaling limit of multicritical matrix models in the β = 1 Dyson-Wigner class. They capture the physics of 2D quantum gravity coupled to minimal matter on unorientable surfaces, otherwise called unoriented minimal strings. We derive a formula for the density of states valid to all orders in perturbation theory. We show how to define an interpolation between the multicritical models and that a certain interpolation among an infinite number of them provides an alternative definition of unoriented JT gravity. We discuss the strengths and weaknesses of our formulation.

1/N Expansion↗
DOE OSTI2020

Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory

We report graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C - C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum-classical hybrid algorithm for the simulation of all-electron correlation

While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗