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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Higher-derivative corrections in M-theory from precision numerical bootstrap

We study higher-derivative corrections to the graviton scattering amplitude in M-theory, via the stress tensor correlator of 3d$\mathcal{N}$= 8 U(N) k × U(N) –k ABJM theory (dual to graviton scattering in M-theory on AdS 4 × S 7 /ℤ k ). We use the conformal bootstrap combined with an integral constraint derived from supersymmetric localization in order to constrain semishort OPE coefficients appearing in the stress tensor correlator. We obtain islands that are significantly more precise than those in previous studies that did not use the integral constraint. Using these islands, we can estimate the powers and coefficients in a large central charge expansion. This allows us to accurately read off the N 3 LO contribution, from the protected D 6 R 4 correction, and also estimate the N 4 LO contribution, from the unprotected D 8 R 4 correction.

AdS-CFT correspondence↗
DOE OSTI2022

On effective field theories with celestial duals

We show that associativity of the tree-level OPE in a celestial CFT imposes constraints on the coupling constants of the corresponding bulk theory. These constraints are the same as those derived in [9] from the Jacobi identity of the algebra of soft modes. The constrained theories are interesting as apparently well-defined celestial CFTs with a deformed w 1+∞ symmetry algebra. We explicitly work out the ramifications of these constraints on scattering amplitudes involving gluons, gravitons and scalars in these theories. We find that all four-point amplitudes constructible solely from holomorphic or anti-holomorphic three-point amplitudes vanish on the support of these constraints, which implies that all purely holomorphic or purely anti-holomorphic higher-point amplitudes vanish.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

How the black hole puzzles are resolved in string theory

String theory has provided a resolution of the puzzles that arise in the quantum theory of black holes. The emerging picture of the hole, encoded in the ‘fuzzball paradigm’, offers deep lessons about the role of quantum gravity on macroscopic length scales. Here, in this article we list these puzzles and explain how they get resolved. We extract the lessons of this resolution in a form that does not involve the technical details of string theory; it is hoped that this form will allow the lessons to be absorbed into other approaches to quantum gravity.

black holes↗
DOE OSTI2020

Eliashberg theory of phonon-mediated superconductivity — When it is valid and how it breaks down

We analyze the validity of Eliashberg theory of phonon-mediated superconductivity in 2D systems in light of recent extensive Monte-Carlo studies of the Holstein model. Conventional wisdom says that Eliashberg theory is applicable as long as vertex corrections remain small. For small ratio of the phonon energy Ω 0 and the Fermi energy E F , this condition is supposed to hold even when the dimensionless electron–phonon coupling λ is larger than one, i.e., in the strong coupling regime. A comparison between various quantities computed in the Migdal approximation and those computed by Quantum Monte Carlo prove that this belief is wrong, and we identify analytically some of the ways in which this breakdown occurs for various ‘‘normal state’’ properties at λ = λ cr , where λ cr = O(1). Here, the breakdown occurs at temperatures high enough that neither superconducting nor charge–density wave correlations extend over any significant range of distances, so it cannot be associated with the onset of an instability toward any of the relevant ordered ground-states — rather it is associated with the local physics of classical bipolaron formation. Still, we show that certain properties, including the superconducting Tc and the superconducting gap structure below T c , can be accurately inferred from the strong-coupling limit of Eliashberg theory at λ ≤ λ cr .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum field theory with the generalized uncertainty principle II: Quantum Electrodynamics

Highlights: • Relativistic Generalized Uncertainty Principle gives Frame independent minimum length. • Quantum Gravity modified Dirac equation from Modified Klein–Gordon Equations. • There exists a Quantum Gravity modified Lagrangian for a spinor field theory. • Feynman vertices contain 2 fermions & up to 5 gauge bosons are allowed. • Minimum length modifies the amplitude of Electrodynamic electron–muon scattering. Continuing our earlier work on the application of the Relativistic Generalized Uncertainty Principle (RGUP) to quantum field theories, in this paper we study Quantum Electrodynamics (QED) with minimum length. We obtain expressions for the Lagrangian, Feynman rules and scattering amplitudes of the theory, and discuss their consequences for current and future high energy physics experiments. We hope this will provide an improved window for testing Quantum Gravity effects in the laboratory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Investigation of the Failure of Marcus Theory for Hydrated Electron Reactions

Reactions of the hydrated electron with a wide variety of substrates have been found to exhibit unusually similar activation energies in a manner incompatible with Marcus electron transfer theory. Given the fundamental linear response assumption of Marcus theory, one possible explanation for this apparent failure is that the underlying free energy surfaces governing the reactions are not harmonic, i.e., hydrated electron structural fluctuations exhibit non-Gaussian behavior. In this work, we test this hypothesis by using simulations to calculate the hydrated electron vertical detachment energy distribution. Furthermore, we consider both cavity and non-cavity models for the hydrated electron, between which the actual hydrated electron behavior is expected to lie. Our results identify a possible origin for non-Gaussian behavior of the hydrated electron, but show that it is not of sufficient magnitude to explain the failure of Marcus theory to describe its reactions. Thus, other explanations must be sought.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Use of hydrodynamic theory to estimate electrical current redistribution in metals

Using the analogy between hydrodynamic and electrical current flow, we study herein how electrical current density j redistributes and amplifies due to two commonly encountered inhomogeneities in metals. First, we consider flow around a spherical resistive inclusion and find significant j amplification, independent of inclusion size. Hence, even μ m-scale inclusions can affect performance in applications by creating localized regions of enhanced Joule heating. Next, we investigate j redistribution due to surface roughness, idealized as a sinusoidal perturbation with amplitude A and wavelength λ . Theory predicts that j amplification is determined by the ratio A / λ , so that even “smooth” surface finishes (i.e., small A ) can generate significant amplification, if λ is correspondingly small. We compare theory with magnetohydrodynamic simulation to illustrate both the utility and limitations of the steady-state theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations

This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method—the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]—we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. Overall, the resulting qDSRG(2)+(T) approach matches the accuracy of the “gold-standard” coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Guiding center and gyrokinetic orbit theory for large electric field gradients and strong shear flows

The guiding center and gyrokinetic theory of magnetized particle motion is extended to the regime of large electric field gradients perpendicular to the magnetic field. A gradient in the electric field directly modifies the oscillation frequency and causes the Larmor orbits to deform from circular to elliptical trajectories. In order to retain a good adiabatic invariant, there can only be strong dependence on a single coordinate at lowest order, so that resonances do not generate chaotic motion that destroys the invariant. When the gradient across magnetic flux surfaces is dominant, the guiding center drift velocity becomes anisotropic in response to external forces and additional curvature drifts must be included. The electric polarization density remains gyrotropic, but both the polarization and magnetization are modified by the change in gyrofrequency. The theory can be applied to shear flows that are even stronger than those observed in the edge transport barrier of a high-performance tokamak (H-mode) pedestal, even if the toroidal field is as small as or even smaller than the poloidal field. Yet, the theory retains a mathematical form that is similar to the standard case and can readily be implemented within existing simulation tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

This article describes a method for calculating higher order or nonadiabatic corrections in Born–Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner–Weyl correspondence to map nuclear operators into functions on the classical phase space and the Moyal star product to represent operator multiplication on those functions. These are explained in the body of the paper. The result is a power series in κ 2 , where κ = (m/M)1/4 is the usual Born–Oppenheimer parameter. The lowest order term is the usual Born–Oppenheimer approximation, while higher order terms are nonadiabatic corrections. These are needed in calculations of electronic currents, momenta, and densities. The separation of nuclear and electronic degrees of freedom takes place in the context of the exact symmetries (for an isolated molecule) of translations and rotations, and these, especially translations, are explicitly incorporated into our discussion. This article presents an independent derivation of the Moyal expansion in molecular Born–Oppenheimer theory. Here, we show how electronic currents and momenta can be calculated within the framework of Moyal perturbation theory; we derive the transformation laws of the electronic Hamiltonian, the electronic eigenstates, and the derivative couplings under translations; we discuss in detail the rectilinear motion of the molecular center of mass in the Born–Oppenheimer representation; and we show how the elimination of the translational components of the derivative couplings leads to a unitary transformation that has the effect of exactly separating the translational degrees of freedom.

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

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗
DOE OSTI2026

Plasma hydrodynamics from mean force kinetic theory

Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component plasma. The results are compared with molecular dynamics simulations. These simulations are made possible by assuming a repulsive Coulomb force for all interactions. Good agreement is found for all coefficients up to a Coulomb coupling strength of Γ ≈ 20. This is over 100-times larger than the coupling strength at which traditional theories break down. It is concluded that mean force kinetic theory is a promising framework for extending hydrodynamics to dense plasmas.

Electrical conductivity↗
DOE OSTI2020

Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights

Supported metal catalysts are extensively used in industrial and environmental applications. To improve their performance, it is crucial to identify the most active sites. This identification is, however, made challenging by the presence of a large number of potential surface structures that complicate such an assignment. Often, the active site is formed by an ensemble of atoms, thus introducing further complications in its identification. Being able to produce uniform structures and identify the ones that are responsible for the catalyst performance is a crucial goal. Here, we utilize a combination of uniform Pd/Pt nanocrystal catalysts and theory to reveal the catalytic active-site ensemble in highly active propene combustion materials. Using colloidal chemistry to exquisitely control nanoparticle size, we find that intrinsic rates for propene combustion in the presence of water increase monotonically with particle size on Pt-rich catalysts, suggesting that the reaction is structure dependent. We also reveal that water has a near-zero or mildly positive reaction rate order over Pd/Pt catalysts. Theory insights allow us to determine that the interaction of water with extended terraces present in large particles leads to the formation of step sites on metallic surfaces. These specific step-edge sites are responsible for the efficient combustion of propene at low temperature. This work reveals an elusive geometric ensemble, thus clearly identifying the active site in alkene combustion catalysts. These insights demonstrate how the combination of uniform catalysts and theory can provide a much deeper understanding of active-site geometry for many applications

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

Cosmological perturbation theory for large scale structure in phase space

We develop a framework for Large Scale Structure (LSS) perturbation theory, that solves the Vlasov-Poisson system of equations for the distribution function in full phase space. This approach relaxes the usual apriori assumption of negligible velocity dispersion underlying the Standard Perturbation Theory (SPT). We apply the new method to rederive the usual SPT kernels up to third order in the perturbative expansion. We also show that a counterterm, identical to the one introduced by standard Effective Field Theory (EFT) methods, naturally arises within our framework. We finish by making a precise connection to EFT techniques, which reveals the necessity of the EFTofLSS to self-consistently model the long-wavelength fluid, and illustrates the importance of having theoretical control over short distance fluctuations.

Cosmological perturbation theory in GR and beyond↗
DOE OSTI2025

Thoughts on the Kibble–Robinson theory

We revisit the Kibble–Robinson theory, first proposed in 2014 by Kibble and Robinson. This theory significantly simplifies the construction and operation of Kibble balances. We conducted a theoretical investigation of the theory’s assumptions, using a corner cube as the optical target in the interferometer for velocity measurement. We find that it is advantageous to build a mechanism whose output has minimal rotation and horizontal motion. For balances with relative uncertainty targets below $1\times10^{-6}$, the mass pan and the optical target should be suspended from a common gimbal so they have the same vertical velocity and no rotation. In this case, the measurement bias due to Abbe offset is minimized, and the bias due to corner loading is repeatable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Drift kinetic theory of the NTM magnetic islands in a finite beta general geometry tokamak plasma

In (Imada et al 2019 Nucl. Fusion 59 046016 and references therein) a new 4D drift kinetic nonlinear theory, valid in the limit of a low beta, small inverse aspect ratio, circular cross section, toroidal geometry, to describe the plasma response to the neoclassical tearing mode (NTM) magnetic perturbation is derived. In (Dudkovskaia et al 2021 Plasma Phys. Control. Fusion 63 054001) this theory is reduced in a low collisionality limit, which allows a dimensionality reduction to a 3D problem to efficiently resolve the collisional dissipation layer in the vicinity of the trapped-passing boundary. (Dudkovskaia et al 2021 Plasma Phys. Control. Fusion 63 054001) adopts an improved model for the magnetic drift frequency, which reduces the threshold magnetic island half-width from $8.73\rho_{b i}$, where $\rho_{b i}$ is the trapped ion banana orbit width, to $1.46 \rho_{b i}$, making it in closer agreement with experimental observations for the large aspect ratio tokamak equilibrium. In the present paper, the theory is extended to a high beta, arbitrary tokamak geometry to capture the plasma shaping effects on the NTM threshold physics with the focus on the non-zero triangularity discharges that are known to have a strong impact on the plasma MHD stability. First, it is found that the higher triangularity plasma is more prone to NTMs which is in agreement with the 2/1 tearing mode onset relative frequency measurements in DIII-D. Second, the NTM threshold dependence on the tokamak inverse aspect ratio obtained in (Dudkovskaia et al 2021 Plasma Phys. Control. Fusion 63 054001) is refined and extended to a finite aspect ratio limit. Third, the NTM threshold dependence on poloidal beta is obtained and benchmarked against the EAST threshold island width measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Fundamental limitations on photoisomerization from thermodynamic resource theories

Small, out-of-equilibrium, and quantum systems defy simple thermodynamic expressions. Such systems are exemplified by molecular switches, which exchange heat with a bath. These molecules can photoisomerize, or change conformation, or switch, on absorbing light. The photoisomerization probability depends on kinetic details that couple the molecule’s energetics to its dissipation. Therefore, a simple, general, thermodynamic-style bound on the photoisomerization probability seems out of reach. We derive such a bound using a resource theory. The resource-theory framework is a set of mathematical tools, developed in quantum information theory, used to generalize thermodynamics to small and quantum settings. From this toolkit has been derived a generalization of the second law, the thermomajorization preorder. We use thermomajorization to upper-bound the photoisomerization probability. Then, we compare the bound with an equilibrium prediction and with a Lindbladian model. We identify a realistic parameter regime in which the Lindbladian evolution saturates the thermomajorization bound. We also quantify the energy coherence in the electronic degree of freedom, and we argue that this coherence cannot promote photoisomerization. Overall, this work illustrates how quantum-information-theoretic thermodynamics can elucidate complex quantum processes in nature, experiments, and synthetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗