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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Gauge loop-string-hadron formulation on general graphs and applications to fully gauge fixed Hamiltonian lattice gauge theory

We develop a gauge invariant, Loop-String-Hadron (LSH) based representation of SU(2) Yang-Mills theory defined on a general graph consisting of vertices and half-links. Inspired by weak coupling studies, we apply this technique to maximal tree gauge fixing. This allows us to develop a fully gauge-fixed representation of the theory in terms of LSH quantum numbers. We explicitly show how the quantum numbers in this formulation directly relate to the variables in the magnetic description. In doing so, we will also explain in detail how the Kogut-Susskind formulation, prepotentials, and point splitting work for general graphs. In the appendix of this work, we provide a self-contained exposition of the mathematical details of Hamiltonian pure gauge theories defined on general graphs.

Algorithms and Theoretical Developments↗
DOE OSTI2023

Radiative Corrections to Neutron Beta Decay and (Anti)Neutrino-Nucleon Scattering from Low-Energy Effective Field Theory

Herein we study radiative corrections to neutron beta decay and low-energy (anti)neutrino-nucleon scattering within a top-down effective field theory approach. As it was recently shown, a few electromagnetic and electroweak low-energy coupling constants in heavy-baryon chiral perturbation theory are yet to be determined. Performing matching to the four-fermion effective field theory, we relate these low-energy constants to correlation functions of vector and axial-vector currents. Such relations allow us to explicitly clarify scheme dependence for radiative corrections to neutron decay and low-energy charged-current (anti)neutrino scattering, provide a robust prediction of leading in the electromagnetic coupling constant contributions, and achieve a clear separation between short-distance and long-distance contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Restricted Partition Function Semiclassical Transition State Theory (RPF-SCTST): Applications to Reactions Involving Hydrogen Cyanide, Hydrogen Peroxide, and Formaldehyde Oxide

We demonstrate the efficiency of the numerical calculation of thermal semiclassical transition state theory (SCTST) rates across several representative chemical reactions using the restricted partition function (RPF)─viz a function that depends only on the imaginary action associated with a reaction. Here, we treat the potential energy surfaces (PESs) through fourth order expansions around the saddle point and integrate the Hamiltonian up to second order in employing vibrational perturbation theory. We apply this formalism to uni- and bimolecular reactions with different─though relatively high─barrier heights to uncover the influence of the barrier properties, minimal energies, and separability of the rotational motion on rate constants and tunneling corrections. Although all modes are coupled within the RPF, we found in our numerical examples that the rotational component in the absence of significant rotational distortions can be separated from the vibrational contributions. Moreover, a classical treatment of the rotational contribution is adequate over the temperature range from approximately 100 to 1000 K. We also found that the choice of DFT basis set can lead to variations in rate constants of up to an order of magnitude. Lastly, different schemes for counting eligible energy levels result in rate constants that differ by no more than a factor of 2, with the remaining discrepancies attributed to the treatment of near-convergent levels in perturbation theory.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

New Dimension in Ab Initio Electronic Structure Theory: Temperature, Pressure, and Chemical Potential

Ab initio electronic structure theory has transformed gas-phase molecular science with its predictive ability. In the attempt to bring such predictive ability to macroscopic systems and condensed matter, the theory must integrate quantum mechanics with statistical thermodynamics, so that thermodynamic functions such as free energy, internal energy, entropy, and chemical potentials are computed as functions of temperature in a systematically converging series of approximations. Here, a general, versatile strategy of elevating ab initio electronic structure theory to nonzero temperatures is introduced and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Perpendicular magnetofluid theory for magnetically confined plasmas in the collisionless limit

Note that the magnetically confined plasmas in thermonuclear fusion turn to be collisionless. Some particles are trapped by the inhomogeneous equilibrium field or by the waves, while some others keep circulating. One cannot expect the charged particles to be collectively localized in space by collisions along the magnetic field lines. Consequently, the fluid parameters relating to the parallel motion, such as parallel fluid velocity, become inadequate. In this paper, the perpendic- ular magnetofluid theory for magnetically confined plasmas in the collisionless limit is developed. It revises Braginskii’s transport theory by releasing the collisional dominance assumption. In the perpendicular direction, the particle spatial localization is solo resulted from the strong magnetic field, while the finite Larmor radius (FLR) effects are taken into account in the next order. In the parallel direction, the particle mobility feature is fully retained by constructing only the per- pendicular moments. Therefore, besides the FLR effects till order O($k$ $^{2}_{⊥}$ $ρ$ $^{2}_{i}$ ), the Landau damping, the trapped particle effects, and other parallel kinetic effects are all kept in the current formalism. Here, k ⊥ is the perpendicular wave number and ρ i is the ion Larmor radius. Here, the theory can be used both for the analytical and numerical studies of magnetically confined plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Mean-field theory for the structure of strongly interacting active liquids

Active systems, which are driven out of equilibrium by local non-conservative forces, exhibit unique behaviors and structures with potential utility for the design of novel materials. An important and difficult challenge along the path toward this goal is to precisely predict how the structure of active systems is modified as their driving forces push them out of equilibrium. Here, we use tools from liquid-state theories to approach this challenge for a classic minimal active matter model. First, we construct a nonequilibrium mean-field framework that can predict the structure of systems of weakly interacting particles. Second, motivated by equilibrium solvation theories, we modify this theory to extend it with surprisingly high accuracy to systems of strongly interacting particles, distinguishing it from most existing similarly tractable approaches. Furthermore, our results provide insight into spatial organization in strongly interacting out-of-equilibrium systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Modular-Invariant Random Matrix Theory and AdS 3 Wormholes

We develop a nonperturbative definition of RMT 2 : a generalization of random matrix theory that is compatible with the symmetries of two-dimensional conformal field theory. Given any random matrix ensemble, its 𝑛-point spectral correlations admit a prescribed modular-invariant lift to RMT 2 , which moreover reduce to the original random matrix correlators in a near-extremal limit. Central to the prescription is a presentation of random matrix theory in Mellin space, which lifts to two dimensions via the SL⁡(2,ℤ) spectral decomposition employed in previous work. As a demonstration we perform the explicit RMT 2 lift of two-point correlations of the GUE Airy model. We propose that in AdS 3 pure gravity, semiclassical amplitudes for off-shell 𝑛-boundary torus wormholes with topology Σ 0,𝑛 × 𝑆 1 are given by the RMT 2 lift of JT gravity wormhole amplitudes. For the three-boundary case, we identify a gravity calculation which matches the RMT 2 result.

conformal field theory↗
DOE OSTI2022

Conditional probability density functional theory

Here we present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT calculations. By directly calculating CP densities, we bypass the need for an approximate XC energy functional. In this paper we discuss and derive several key properties of the CP density and corresponding CP-KS potential. Illustrative examples are used throughout to help guide the reader through the various concepts and theory presented. We explore a suitable CP-DFT approximation and discuss exact conditions, limitations, and results for selected examples.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Systematic input scheme for many-boson Hamiltonians with applications to the two-dimensional 𝜙 4 theory

We develop a novel, systematic input scheme for many-boson Hamiltonians in order to solve field theory problems within the light-front Hamiltonian formalism via quantum computing. We present our discussion of this input scheme based on the light-front Hamiltonian of the two-dimensional ϕ 4 theory. In our input scheme, we employ a set of quantum registers, where each register encodes the occupation of a distinct boson mode as binaries. We squeeze the boson operators of each mode and present the Hamiltonian in terms of unique combinations of the squeezed-boson operators. We design the circuit modules for these unique combinations. Based on these circuit modules, we block encode the many-boson Hamiltonian utilizing the idea of quantum walk. For demonstration purposes, we present the spectral calculations of the Hamiltonian utilizing the hybrid quantum-classical symmetry-adapted quantum Krylov subspace diagonalization algorithm based on our input scheme, where the quantum computations are performed with the IBM Qiskit quantum simulator. The results of the hybrid calculations agree with exact results. Here, we can incorporate the input scheme in this work with the input scheme for many-fermion Hamiltonians; they jointly offer new pathways to solving the structure and dynamics of more general field theory problems on future fault-tolerant quantum computers.

Ab initio calculations↗
DOE OSTI2024

Relativistic Guiding-Center Motion: Action Principle, Kinetic Theory and Hydrodynamics

We treat the guiding-center dynamics in a varying external Maxwell field using a relativistically covariant action principle which reproduces the known Vandervoort expression for the drift velocity and extends it to curved spacetime. We derive the corresponding kinetic theory and ideal hydrodynamic theory. In contrast to conventional five-equation hydrodynamics, the guiding-center hydrodynamics needs only three equations due to a constraint on the motion across magnetic field. Furthermore, we argue that such a hydrodynamics is applicable to strongly coupled plasmas where kinetic theory fails.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Exact results in softly broken supersymmetric chiral gauge theories with flavor

We present exact results in softly broken supersymmetric SU⁡(𝑁 𝐶 ) chiral gauge theories with charged fermions in one antisymmetric, 𝑁 𝐹 fundamental, and 𝑁 𝐶 + 𝑁 𝐹 − 4 antifundamental representations. We achieve this by considering the supersymmetric version of these theories and utilizing anomaly mediated supersymmetry breaking at a scale 𝑚 ≪ Λ to generate a vacuum. The connection to nonsupersymmetric theories is then conjectured in the limit 𝑚 → ∞. For odd 𝑁 𝐶 , we determine the massless fermions and unbroken global symmetries in the infrared. For even 𝑁 𝐶 , we find global symmetries are nonanomalous and no massless fermions. In all cases, the symmetry breaking patterns differ from what the tumbling hypothesis would suggest.

Anomalies↗
DOE OSTI2024

Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Antiferroelectric ceramics, via the electric-field-induced antiferroelectric (AFE)–ferroelectric (FE) phase transitions, show great promise for high-energy-density capacitors. Yet, currently, only 70–80% energy release is found during a charge–discharge cycle. Here, for PbZrO 3 -based oxides, geometric nonlinear theory of martensitic phase transitions is applied (first used to guide supercompatible shape-memory alloys) to predict the reversibility of the AFE–FE transition by using density-functional theory to assess AFE/FE interfacial lattice-mismatch strain that assures ultralow electric hysteresis and extended fatigue lifetime. A good correlation of mismatch strain with electric hysteresis, hence, with energy efficiency of AFE capacitors is observed. Here, guided by theory, high-throughput material search is conducted and AFE compositions with a near-perfect charge–discharge energy efficiency (98.2%), i.e., near-zero hysteresis are discovered. And the fatigue life of the capacitor reaches 79.5 million charge–discharge cycles, a factor of 80 enhancement over AFE ceramics with large electric hysteresis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonperturbative Topological Phenomena in QCD and Related Theories

Here, this book introduces a variety of aspects in nonperturbative Quantum Chromodynamics (QCD), focusing on the topological objects present in gauge theories. These objects, like magnetic monopoles, instantons, instanton-dyons, sphalerons, QCD flux tubes, etc, are first introduced individually and, later, treated collectively. As ensembles, they produce various phenomena that can be modeled numerically in lattice gauge theories and such collective effects, produced on the lattice, are extensively discussed in some chapters. In turn, the notion of duality, which is crucial in modern field/string theories, is elucidated by taking into consideration the electric-magnetic duality, the Poisson duality, and the AdS/CFT duality.This monograph is based on various lectures given by Edward Shuryak at Stony Brook during the last three decades and it is meant for advanced graduate students and young researchers in theoretical and mathematical physics who are willing to consolidate their knowledge in the topological phenomena encountered in fundamental QCD research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Large U(1) charges from flux breaking in 4D F-theory models

We study the massless charged spectrum of U(1) gauge fields in F-theory that arise from flux breaking of a nonabelian group. The U(1) charges that arise in this way can be very large. In particular, using vertical flux breaking, we construct an explicit 4D F-theory model with a U(1) decoupled from other gauge sectors, in which the massless/light fields have charges as large as 657. This result greatly exceeds prior results in the literature. We argue heuristically that this result may provide an upper bound on charges for light fields under decoupled U(1) factors in the F-theory landscape. We also show that the charges can be even larger when the U(1) is coupled to other gauge groups.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Manifestly causal in-in perturbation theory about the interacting vacuum

In-In perturbation theory is a vital tool for cosmology and nonequilibrium physics. Here, we reconcile an apparent conflict between two of its important aspects with particular relevance to De Sitter/inflationary contexts: (i) the need to slightly deform unitary time evolution with an iϵ prescription that projects the free (“Bunch-Davies”) vacuum onto the interacting vacuum and renders vertex integrals well-defined, and (ii) Weinberg’s “nested commutator” reformulation of in-in perturbation theory which makes manifest the constraints of causality within expectation values of local operators, assuming exact unitarity. We show that a modified iϵ prescription maintains the exact unitarity on which the derivation of (ii) rests, while nontrivially agreeing with (i) to all orders of perturbation theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

General F-theory models with tuned (SU(3) × SU(2) × U(1))/ Z 6 symmetry

We construct a general form for an F-theory Weierstrass model over a general base giving a 6D or 4D supergravity theory with gauge group (SU(3) × SU(2) × U(1))/Z 6 and generic associated matter, which includes the matter content of the standard model. The Weierstrass model is identified by unHiggsing a model with U(1) gauge symmetry and charges q ≤ 4 previously found by the first author. This model includes two distinct branches that were identified in earlier work, and includes as a special case the class of models recently studied by Cvetič, Halverson, Lin, Liu, and Tian, for which we demonstrate explicitly the possibility of unification through an SU(5) unHiggsing. We develop a systematic methodology for checking that a parameterized class of F-theory Weierstrass models with a given gauge group G and fixed matter content is generic (contains all allowed moduli) and confirm that this holds for the models constructed here.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

An effective field theory for muon conversion and muon decay-in-orbit

Muon conversion is one of the best probes of charged lepton flavor violation. The experimental limit is soon expected to improve by four orders of magnitude, thus calling for precise predictions of the shape of the signal spectrum. Equally important are precise predictions for muon decay-in-orbit, the main background for muon conversion. While the calculation of electromagnetic corrections to the two processes above the nuclear scale does not involve significant challenges, it becomes substantially more complex below that scale due to multiple scales, bound-state effects and experimental setup. Here, we present a systematic framework that addresses these challenges by resorting to a series of effective field theories. Combining Heavy Quark Effective Theory (HQET), Non-Relativistic QED (NRQED), potential NRQED, Soft-Collinear Effective Theory I and II, and boosted HQET, we derive a factorization theorem and present the renormalization group equations. Our framework allows for the proper calculation of precise predictions for the rates of the two processes, with crucial implications for the upcoming muon conversion searches. We also provide the most accurate prediction of the signal shape for those searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗