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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

What is the geometry of effective field theories?

We elaborate on a recently proposed geometric framework for scalar effective field theories. Starting from the action, a metric can be identified that enables the construction of geometric quantities on the associated functional manifold. These objects transform covariantly under general field redefinitions that relate different operator bases, including those involving derivatives. We present a novel geometric formula for the amplitudes of the theory, where the vertices in Feynman diagrams are replaced by their geometrized counterparts. This makes the on-shell covariance of amplitudes manifest, providing the link between functional geometry and effective field theories.

effective field theory↗
DOE OSTI2025

General features of the stellar matter equation of state from microscopic theory, new maximum-mass constraints, and causality

The profile of a neutron star probes a very large range of densities, from the density of iron up to several times the density of saturated nuclear matter, and thus no theory of hadrons can be considered reliable if extended to those regions. We emphasize the importance of taking contemporary ab initio theories of nuclear and neutron matter as the baseline for any extension method, which will unavoidably involve some degree of phenomenology. We discuss how microscopic theory, on the one end, with causality and maximum-mass constraints, on the other, set strong boundaries to the high-density equation of state. We present our latest neutron star predictions where we combine polytropic extensions and parametrizations guided by speed of sound considerations. The predictions we show include our baseline neutron star cooling curves.

chiral effective field theory↗
DOE OSTI2024

Towards natural and realistic E 7 GUTs in F-theory

We consider phenomenological aspects of a natural class of Standard Model-like supersymmetric F-theory vacua realized through flux breaking of rigid E 7 gauge factors. Three generations of Standard Model matter are realized in many of these vacua. We further find that many other Standard Model-like features are naturally compatible with these constructions. For example, dimension-4 and 5 terms associated with proton decay are ubiquitously suppressed. Many of these features are due to the group theoretical structure of E 7 and associated F-theory geometry. In particular, a set of approximate global symmetries descends from the E 7 group, leading to exponential suppression of undesired couplings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Loop-string-hadron approach to SU(3) lattice Yang-Mills theory: Hilbert space of a trivalent vertex

The construction of gauge-invariant states of SU(3) lattice gauge theories has garnered new interest in recent years, but implementing them is complicated by the need for SU(3) Clebsch-Gordon coefficients. In the loop-string-hadron (LSH) approach to lattice gauge theories, the elementary excitations are strictly gauge invariant, and constructing the basis requires no knowledge of Clebsch-Gordon coefficients. Originally developed for SU(2), the LSH formulation was recently generalized to SU(3), but limited to one spatial dimension. In this work, we generalize the LSH approach to constructing the basis of SU(3) gauge-invariant states at a trivalent vertex—the essential building block to multidimensional space. A direct generalization from the SU(2) vertex yields a legitimate basis; however, in certain sectors of the Hilbert space, the naive LSH basis vectors so defined suffer from being nonorthogonal. The issues with orthogonality are directly related to the “missing label” or “outer multiplicity” problem associated with SU(3) tensor products and may also be phrased in terms of Littlewood-Richardson coefficients or the need for a “seventh Casimir” operator. The states that are unaffected by the problem are orthonormalized in closed form. For the sectors that are afflicted, we discuss the nonorthogonal bases and their orthogonalization. A few candidates for seventh Casimir operators are readily constructed from the suite of LSH gauge-singlet operators. The diagonalization of a seventh Casimir represents one prescriptive solution toward obtaining a complete orthonormal basis, but a closed-form general solution remains to be found. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Bootstrapping M-theory orbifolds

Abstract We analyze correlation functions of SU(k) × SU(2) F flavor currents in a family of three-dimensional$$ \mathcal{N} $$ N = 4 superconformal field theories, combining analytic bootstrap methods with input from supersymmetric localization. Via holographic duality, we extract gluon and graviton scattering amplitudes of M-theory on AdS 4 ×S 7 /ℤ k which contains a ℂ 2 /ℤ k orbifold singularity. From these results, we derive aspects of the effective description of M-theory on the orbifold singularity beyond its leading low energy limit. We also determine a threshold correction to the holographic correlator from the combined contribution of two-loop gluon and tree-level bulk graviton exchange.

Physics↗
DOE OSTI2024

Energy momentum tensor on and off the light cone: exposition with scalar Yukawa theory

Abstract We compute the gravitational form factorsA i ,D i and$$ {\overline{c}}_i $$ c ¯ i of the scalar Yukawa theory using both the light-cone and covariant perturbation theory at the one-loop level. The light-cone formalism provides a potential approach to access these form factors beyond the perturbative regime. However, unlike the covariant formulation, the Poincaré symmetry on the light cone is not manifest. In this work, we use perturbation theory as a benchmark to extract the gravitational form factors from the light-front energy-momentum tensor. By comparing results on and off the light cone, we identifyT ++ ,T +a ,T +− ,T 12 as the “good currents” that are properly renormalized and can be used to extract the gravitational form factors.

Physics↗
DOE OSTI2024

Surfaceology for colored Yukawa theory

Arkani-Hamed and collaborators have recently shown that scattering amplitudes for colored theories can be expressed as integrals over combinatorial objects simply constructed from surfaces decorated by kinematic data. In this paper we extend the curve integral formalism to theories with colored fermionic matter and present a compact formula for the all-loop, all-genus, all-multiplicity amplitude integrand of a colored Yukawa theory. The curve integral formalism makes certain properties of the amplitudes manifest and repackages non-trivial numerators into a single combinatorial object. We also present an efficient formula for L-loop integrated amplitudes in terms of a sum over 2 L combinatorial determinants.

1/N Expansion↗
DOE OSTI2024

Effective theory tower for μ → e conversion

We present theoretical predictions for μ → e conversion rates using a tower of effective field theories connecting the UV to nuclear physics scales. The interactions in nuclei are described using a recently developed nonrelativistic effective theory (NRET) that organizes contributions according to bound nucleon and muon velocities, ${\overrightarrow{v}}_N$ and ${\overrightarrow{v}}_μ$, with |${\overrightarrow{v}}_N$| > |${\overrightarrow{v}}_μ$|. To facilitate the top-down matching, we enlarge the set of Lorentz covariant nucleon-level interactions mapped onto the NRET operators to include those mediated by tensor interactions, in addition to the scalar and vector interactions already considered previously, and then match NRET nonperturbatively onto the Weak Effective Theory (WET). At the scale μ ≈ 2 GeV WET is formulated in terms of u, d, s quarks, gluons and photons as the light degrees of freedom, along with the flavor-violating leptonic current. We retain contributions from WET operators up to dimension 7, which requires the full set of 26 NRET operators. The results are encoded in the open-source Python- and Mathematica-based software suite MuonBridge, which we make available to the theoretical and experimental communities interested in μ → e conversion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Entanglement entropy of a color flux tube in (2+1)D Yang-Mills theory

We construct a novel flux tube entanglement entropy (FTE 2 ), defined as the excess entanglement entropy relative to the vacuum of a region of color flux stretching between a heavy quark-anti-quark pair in pure gauge Yang-Mills theory. We show that FTE 2 can be expressed in terms of correlators of Polyakov loops, is manifestly gauge-invariant, and therefore free of the ambiguities in computations of the entanglement entropy in gauge theories related to the choice of the center algebra. Employing the replica trick, we compute FTE 2 for SU(2) Yang-Mills theory in (2+1)D and demonstrate that it is finite in the continuum limit. We explore the properties of FTE 2 for a half-slab geometry, which allows us to vary the width and location of the slab, and the extent to which the slab cross-cuts the color flux tube. Following the intuition provided by computations of FTE 2 in (1+1)D, and in a thin string model, we examine the extent to which our FTE 2 results can be interpreted as the sum of an internal color entropy and a vibrational entropy corresponding to the transverse excitations of the string.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Quasilinear theory: the lost ponderomotive effects and why they matter

Quasilinear theory (QLT) has been used for modeling wave–plasma interactions for decades but remains largely heuristic. Plasma inhomogeneity, ponderomotive effects, microscopic fluctuations, and collisions are not easily accommodated from first principles in QLT, and typically are ignored entirely, due to the limitations of the standard Fourier–Laplace global-mode approach. This results in inconsistencies, for example, violation of the action conservation for nonresonant waves. However, these issues can be avoided, and the theory can be substantially generalized and corrected, if QLT is formulated using more suitable analytical tools, particularly, the Weyl symbol calculus. Here, an attempt is made to deliver an accessible review of this modern formulation, provide intuitive calculations for special cases, and elaborate on the connection with the ‘oscillation-center QLT’ originally proposed by Dewar (Phys Fluids 16:1102, 1973). A Fokker–Planck equation for a ‘dressed’ distribution is derived from the Klimontovich equation and captures quasilinear diffusion, ponderomotive forces, and interactions with background fields for a generic Hamiltonian, so many known formulations of QLT for specific plasma models become corollaries of a single unifying theory. Also, waves are allowed to be off-shell (not constrained by a dispersion relation), which allows them to accommodate microscopic fluctuations. This leads to a collision integral of the Balescu–Lenard type that has all the usual properties but is not restricted to any specific plasma model. For on-shell waves, a generalized version of the classic oscillation-center QLT is obtained. Finally, combined with the wave-kinetic equation, this formulation not only conserves particles, momentum, and energy, like the classic QLT but also reinstates the action conservation for nonresonant waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Theory of strain phase equilibria and diagrams

Chemical phase equilibria and phase diagrams are well established and have served as indispensable guides for designing materials through chemical tuning. However, a general thermodynamic theory for strain phase equilibria remains elusive despite extensive studies which have revealed dramatic impacts of mechanical strain on the stability of phases and domain states in solid-state materials. Here, we establish the thermodynamic theory of strain equilibria and a general framework for efficiently constructing multidomain and multiphase diagrams of arbitrarily strained solids under incoherent conditions. As examples, we obtain temperature-strain phase diagrams of ferroelectric PbTiO 3 , strongly correlated VO 2 , and unconventional ferroelectric Hf 0.5 Zr 0.5 O 2 . We reveal the analogs of the Gibbs phase rules, multiple- and multi-critical points, common-tangent construction, and level rule in strain equilibria to those in the familiar chemical phase equilibria. Finally, our strain equilibria theory offers a powerful framework for predicting the thermodynamic stability of structural phases and domains in strained solids and for guiding the strain engineering of their functional properties.

36 MATERIALS SCIENCE↗
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 OSTI2025

Quantum complexity in gravity, quantum field theory, and quantum information science

Quantum complexity quantifies the difficulty of preparing a state or implementing a unitary transformation with limited resources. Applications range from quantum computation to condensed matter physics and quantum gravity. Here, we seek to bridge the approaches of these fields, which define and study complexity using different frameworks and tools. We describe several definitions of complexity, along with their key properties. In quantum information theory, we focus on complexity growth in random quantum circuits. In quantum many-body systems and quantum field theory (QFT), we discuss a geometric definition of complexity in terms of geodesics on the unitary group. In dynamical systems, we explore a definition of complexity in terms of state or operator spreading, as well as concepts from tensor-networks. We also outline applications to simple quantum systems, quantum many-body models, and QFTs including conformal field theories (CFTs). Finally, we explain the proposed relationship between complexity and gravitational observables within the holographic anti-de Sitter (AdS)/CFT correspondence.

Baiguera, Stefano [Istituto Nazionale di Fisica Nu↗
DOE OSTI2025

Linearized Pair-Density Functional Theory with Spin–Orbit Coupling

Here, we include spin–orbit coupling (SOC) effects in linearized pair-density functional theory (L-PDFT), which is a multistate extension of multiconfiguration pair-density functional theory (MC-PDFT). Both 1-electron and 2-electron SOC integrals are computed using Breit-Pauli and Douglas–Kroll–Hess Hamiltonians in the atomic mean-field approximation. SO-L-PDFT removes the unphysical J-symmetry breaking observed in MC-PDFT. The accuracy of SO-L-PDFT is validated by calculations of zero-field splittings, fine-structure excitation energies, and low-energy excited-state spectra for a diverse group of atoms and molecules spanning the whole range of the periodic table, including atoms of groups 3, 11, and 13–17, the Ce 3+ and U 5+ ions, group 16 monohydrides, group 17 monoxides, lanthanide hexachlorides ([CeCl 6 ] 3− , [PrCl 6 ] 3− , and [NdCl 6 ] 3− ), actinyl ions ([UO 2 ] + , [NpO 2 ] 2+ ), and tricarbonatoactinyl complexes ([UO 2 (CO 3 ) 3 ] 5− , [NpO 2 (CO 3 ) 3 ] 4− ). We also compare the results to new spin–orbit-inclusive calculations by single-state and multistate multireference perturbation theory.

Hamiltonians↗
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

The Remarkable I 2 O 3 Molecule: A New View from Theory

Atmospheric iodine chemistry has garnered increasing attention as a result of increased iodine emissions. A key subset of this chemistry involves iodine oxides (I 2 O 2–5 ), which serve as precursors to particle formation. Among these, I 2 O 3 is the simplest iodine oxide involved in particle formation, but it has remained undetected in the atmosphere. Previous theoretical studies have characterized this peculiar molecule, primarily using energies to refine geometries obtained at low levels of theory. Due to the reemerging interest in I 2 O 3 , this study presents geometries optimized at the CCSD(T)/aug-cc-pwCVTZ-PP level of theory─marking the first instance, to the best of our knowledge, where this system has been studied exclusively with CCSD(T). Harmonic vibrational frequencies were computed at the same level of theory. Final energetics were obtained using the very high level CCSDT(Q) method with basis sets up to quintuple-zeta cardinality (aug-cc-pwCV5Z-PP) and extrapolated to the CBS limit to yield CCSDT(Q)/CBS//CCSD(T)/aug-cc-pwCVTZ-PP energies. These energies include harmonic zero-point vibrational energy corrections and scalar relativistic energy corrections. Additionally, this study discovers new isomers along the I 2 O 3 potential energy surface, a novel contribution to the field. The performance of different computational methods and DFT functionals commonly used in atmospheric chemistry is also assessed relative to high-level theoretical methods.

basis sets↗
DOE OSTI2026

Insights into Nonelectroactive C–C Bond Formation on Cu(100) during Electrochemical CO 2 Reduction from Multiconfigurational Wavefunction Theory

Carbon–carbon (C–C) bond formation is necessary for hydrocarbon (and oxygenate) synthesis beyond methane (and formate/formic acid) during electrochemical CO and CO 2 reduction (ECOR and ECO 2 R). Cu has notable ability to form hydrocarbons compared to other pure metals. In particular, the (100) facet of face-centered cubic Cu forms ethylene competitively with H 2 and methane during both ECOR and ECO 2 R. Past simulations based on density functional theory (DFT) with standard exchange-correlation functional approximations predict fast nonelectroactive C–C bond formation channels involving adsorbed (*) CO together with another *CO, formyl (*CHO), or hydroxymethylidyne (*COH), forming OC*–*CO, OC*–CHO*, and OC*–*COH, respectively. Such simulations support the prevailing hypothesis that emergence of C 2 products is kinetically determined at the early stages of the reduction chemistry. Here we show, via simulations with more accurate many-body, i.e., “correlated”, wavefunction theory (enabled by an embedding scheme), that the coupling of *CO with a *CO or a *COH (previously predicted at the same level of theory to kinetically dominate over *CHO as the one-electron reduction product of *CO) is highly activated (kinetically impeded), with free energy barriers >1 eV, in contradiction to previous DFT-based simulations. Intriguingly, we find that the coupling of two adjacent *COHs incurs only a small barrier (<0.3 eV) and is exoergic (< –1 eV); however, given the predicted low surface mobility of *COH, the emergence of HOC*–*COH is also improbable, at least at low *COH coverages. We therefore conclude that it is highly unlikely for *CO to participate in nonelectroactive C–C bond formation on pristine Cu(100), contrary to conventional wisdom, and that the energetically favorable *COH dimerization may occur only after substantial buildup of *COH on the surface.

adsorption↗
DOE OSTI2025

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗