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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effects of resonant magnetic perturbations on radial electric fields in DIII-D tokamak

Here, gyrokinetic simulations of DIII-D tokamak equilibrium find that resonant magnetic perturbation (RMP) drives a neoclassical non-ambipolar electron particle flux, which causes a rapid change of equilibrium radial electric fields consistent with experimental observations during the suppression of the edge localized mode (ELM). The simulation results provide a support for the conjecture that RMP-induced changes of radial electric fields lead to the enhanced turbulent transport at the pedestal top during the ELM suppression (Taimourzadeh et al 2019 Nucl. Fusion 59 046005). Furthermore, gyrokinetic simulations of collisionless damping of zonal flows show that resonant responses to the RMP decrease the residual level of the zonal flows and damp the geodesic acoustic mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory

Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and rigorous analysis of the finite-size error in the Hartree-Fock theory (HF) and the second order Møller-Plesset perturbation theory (MP2), which are the simplest wavefunction based method, and the simplest post-Hartree-Fock method, respectively. Such calculations can be viewed as a multi-dimensional integral discretized with certain trapezoidal rules. Due to the Coulomb singularity, the integrand has many points of discontinuity in general, and standard error analysis based on the Euler-Maclaurin formula gives overly pessimistic results. The lack of analytic understanding of finite-size errors also impedes the development of effective finite-size correction schemes. We propose a unified analysis to obtain sharp convergence rates of finite-size errors for the periodic HF and MP2 theories. Our main technical advancement is a generalization of the result of Lyness [Math. Comp. 30 (1976), pp. 1–23] for obtaining sharp convergence rates of the trapezoidal rule for a class of non-smooth integrands. Our result is applicable to three-dimensional bulk systems as well as low dimensional systems (such as nanowires and 2D materials). Our unified analysis also allows us to prove the effectiveness of the Madelung-constant correction to the Fock exchange energy, and the effectiveness of a recently proposed staggered mesh method for periodic MP2 calculations (see X. Xing, X. Li, and L. Lin [J. Chem. Theory Comput. 17 (2021), pp. 4733–4745]). In conclusion, our analysis connects the effectiveness of the staggered mesh method with integrands with removable singularities, and suggests a new staggered mesh method for reducing finite-size errors of periodic HF calculations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Unified nonparametric equation-of-state inference from the neutron-star crust to perturbative-QCD densities

Perturbative quantum chromodynamics (pQCD), while valid only at densities exceeding those found in the cores of neutron stars, could provide constraints on the dense-matter equation of state (EOS). Here, in this work, we examine the impact of pQCD information on the inference of the EOS using a nonparametric framework based on Gaussian processes (GPs). We examine the application of pQCD constraints through a ``pQCD likelihood,'' and verify the findings of previous works; namely, a softening of the EOS at the central densities of the most massive neutron stars and a reduction in the maximum neutron-star mass. Although the pQCD likelihood can be easily integrated into existing EOS inference frameworks, this approach requires an arbitrary selection of the density at which the constraints are applied. The EOS behavior is also treated differently on either side of the chosen density. To mitigate these issues, we extend the EOS model to higher densities, thereby constructing a ``unified'' description of the EOS from the neutron-star crust to densities relevant for pQCD. In this approach the pQCD constraints effectively become part of the prior. Since the EOS is unconstrained by any calculation or data between the densities applicable to neutron stars and pQCD, we argue for maximum modeling flexibility in that regime. We compare the unified EOS with the traditional pQCD likelihood, and although we confirm the EOS softening, we do not see a reduction in the maximum neutron-star mass or any impact on macroscopic observables. Though residual model dependence cannot be ruled out, we find that pQCD suggests the speed of sound in the densest neutron-star cores has already started decreasing toward the asymptotic limit; we find that the speed of sound squared at the center of the most massive neutron star has an upper bound of $\sim 0.5$ at the 90% level.

equations of state of nuclear matter↗
DOE OSTI2024

Perturbative QCD contribution to transverse single spin asymmetries in the Drell-Yan process and SIDIS

In a previous publication [Benić , ], we have computed the perturbative QCD contribution to transverse single spin asymmetries (SSAs) in semi-inclusive deep inelastic scattering (SIDIS) involving the g T ( x ) distribution. In this paper, we first present a more efficient derivation of the asymmetries which is applicable to both transverse and longitudinal SSAs and correct some inconsistencies in our previous calculation. We then adapt the method to compute transverse SSAs in the Drell-Yan process proportional to g T ( x ) and its gluonic counterpart and discuss the crossing symmetry between the results for SIDIS and the Drell-Yan process. Finally, we present numerical results for various asymmetries measurable at the EIC, RHIC, COMPASS, and Fermilab (SpinQuest), including also part of the genuine twist-three corrections to g T ( x ) from a recent global analysis. We find that the asymmetries can reach percent-level magnitude, if the kinematics predominantly probes the large- x (valence) region of the polarized proton, but remain at subpercent levels otherwise. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Phonon Thermal Transport in UO 2 via Self-Consistent Perturbation Theory

Computing thermal transport from first-principles in UO 2 is complicated due to the challenges associated with Mott physics. Here, we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO 2 from first principles, and we perform enhanced thermal transport computations by evaluating the phonon Green’s function via self-consistent diagrammatic perturbation theory. Our predicted phonon lifetimes at T = 600 K agree well with our inelastic neutron scattering measurements across the entire Brillouin zone, and our thermal conductivity predictions agree well with previous measurements. Finally, both the changes due to thermal expansion and self-consistent contributions are nontrivial at high temperatures, though the effects tend to cancel, and interband transitions yield a substantial contribution.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Control Design of Series-connected PV-powered Grid-forming Converters via Singular Perturbation

We report modular architectures that consist of several series-connected dc-ac converters have been a focal point of recent innovations in transformerless medium-voltage applications. In this paper, we consider an architecture consisting of dc-ac modules containing a quadruple active bridge dc-dc converter, which generates three floating dc links that feed grid-side dc-ac inverters. Practical implementation of such a converter module in PV systems requires a variety of controllers that collectively achieve maximum power point tracking, dc-link regulation, and ac-side power control. Design of such multi-loop systems is generally quite challenging due to the potential for destabilizing interactions among loops. Here we propose a design approach where singular perturbation theory is used to decompose the timescales at which each control loop operates and provides a systematic framework for parametric selection. Our approach also ensures system stability of multiple modules with identical controls connected in series across a grid. The paper concludes with experimental results of three 1000 W series-connected converter modules across a stiff grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Singular Perturbation-Based Large-Signal Order Reduction of Microgrids for Stability and Accuracy Synthesis With Control

The increasing penetration of distributed energy resources (DERs) highlights the growing importance of microgrids (MGs) in enhancing power system reliability. Employing electromagnetic transient (EMT) analysis in MGs becomes crucial for controlling the rapid transients. However, this requires an accurate but high-order model of power electronics and their underlying control loops, complexifying the stability analysis from the viewpoint of a higher control level. To overcome these challenges, this paper proposes a large-signal order reduction (LSOR) method for MGs with considerations of external control inputs and the detailed dynamics of underlying control levels based on singular perturbation theory (SPT). Specially, we innovatively proposed and strictly proved a general stability and accuracy assessment theorem that allows us to analyze the dynamic stability of a full-order nonlinear system by only leveraging our derived reduced-order model (ROM) and boundary layer model (BLM). Furthermore, this theorem furnishes a set of conditions that determine the accuracy of the developed ROM. Lastly, by embedding such a theorem into the SPT, we propose a novel LSOR approach with guaranteed accuracy and stability analysis equivalence. Case studies are conducted on MG systems to show the effectiveness of the proposed approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Statistical uncertainty of fission matrix eigenvalues using perturbation theory

Eigenvalue search of high dominance ratio systems may be slow to converge. The fission matrix element is defined by its element (FM){sub ij}, which are the probability for a neutron born in cell i to create a fission in cell j for a spatial mesh of n{sub i}*n{sub j} elements. Fission matrices are used in Monte Carlo criticality simulations to enhance computing speed, but also to find higher order eigenvalues. However, few studies have been made on the link between statistical uncertainties of fission matrix elements and eigenvalues uncertainties. Thus, dominance ratio statistical uncertainties remain unknown. This paper uses a new generalized perturbation theory (GPT) method to estimate sensitivities of eigenvalues to fission matrix elements and then to calculate dominance ratio uncertainties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Modeling plasma response to non-axisymmetric magnetic field perturbations in tokamak boundaries

The primary goal of this project is to provide physics insight into models that elucidate the mechanisms responsible for controlling the performance of H-mode plasmas and edge localized mode (ELM) stability when subjected to intrinsic and applied non-axisymmetric magnetic perturbations. The overall goal is to facilitate the development of physics-based criteria for the design of magnetic coils to be used for ELM suppression and H-mode pedestal control in future burning plasma devices such as ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Relativistic Configuration-Interaction and Perturbation Theory Calculations of the Sn XV Emission Spectrum

Recently, there has been increased interest in developing advanced bright sources for lithography. Sn ions are particularly promising due to their bright emission spectrum in the required wavelength range. Cowan’s code has been used to model the emission; however, it has adjustable parameters, which limit its predictive power, and it has limited relativistic treatment. Here, we present calculations based on ab initio relativistic configuration-interaction many-body perturbation theory (CI-MBPT), with relativistic corrections included at the Dirac-Fock level and core-polarization effects with the second-order MBPT. As a proof of principle that the theory is generally applicable to other Sn ions with proper development, we focused on one ion where direct comparison with experimental observations is possible. The theory can also be used for ions of other elements to predict emissions for optimization of plasma-based bright sources.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Relativistic Configuration-Interaction and Perturbation Theory Calculations for Heavy Atoms

Heavy atoms present challenges to atomic theory calculations due to the large number of electrons and their complicated interactions. Conventional approaches such as calculations based on Cowan’s code are limited and require a large number of parameters for energy agreement. One promising approach is relativistic configuration-interaction and many-body perturbation theory (CI-MBPT) methods. We present CI-MBPT results for various atomic systems where this approach can lead to reasonable agreement: La I, La II, Th I, Th II, U I, Pu II. Among atomic properties, energies, g-factors, electric dipole moments, lifetimes, hyperfine structure constants, and isotopic shifts are discussed. While in La I and La II accuracy for transitions is better than that obtained with other methods, more work is needed for actinides.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A Many-Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface

Hybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a challenging problem due to the large scales of the system, the energy precision required and a wide range of physical phenomena that occur at the interface. To tackle this problem, many-body perturbation theory in the non-self-consistent GW approximation, orbital relaxation corrections for organic semiconductors, and line-up potential method for inorganic semiconductors which allows for tractable and accurate computing of energy band alignment in crystalline van-der-Waals hybrid inorganic–organic semiconductor interfaces are used. In this work, crystalline tetracene physisorbed on the clean hydrogen-passivated 1 × 2 reconstructed (100) silicon surface is studied. Using this computational approach, it is found that the energy band alignment is determined by an interplay of the mutual dynamic dielectric screening of two materials and the formation of a dipole layer due to a weak hybridization of atomic/molecular orbitals at the interface. The significant role of the exchange-correlation effects in predicting band offsets for the hybrid inorganic–organic semiconductor interfaces is also emphasized.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Amplitude/operator basis in chiral perturbation theory

We establish a systematic construction of the on-shell amplitude/operator basis for Chiral Perturbation Theory (ChPT) in D = 4 spacetime dimensions and with an arbitrary number of flavors N f . For kinematic factors, we employ spinor-helicity variables to construct the soft blocks, which are local amplitudes satisfying the Adler’s zero condition, as well as to take into account the reduction in the kinematic basis due to the Gram determinant, which arises at O(p 10 ) when the number of multiplicity N in an amplitude becomes large: N > D. For flavor factors, we include group-theoretic relations at small N f , N f ≤ N, which decreases the flavor basis. The result is obtained by adapting the Young tensor method of constructing the operator basis for generic effective field theories to the case of non-linearly realized symmetries. Working in the massless quark limit, we present purely mesonic operators for both even- and odd-parity at O(p 6 ) and O(p 8 ) for N = 6 and arbitrary N f , and establish a direct correspondence between the amplitude basis and the operator basis. Furthermore, the redundancy due to the Gram determinant is studied at O(p 10 ) for N = 6, 8 and 10.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

On the equivalence between SRS and PCO formulations of superstring perturbation theory

We establish the equivalence between two formulations of superstring perturbation theory, one based on integration over the supermoduli space of super Riemann surfaces (SRS), the other based on integration over the bosonic moduli space with insertions of picture changing operators (PCO) on the worldsheet and the vertical integration prescription, by showing how the latter arises from a specific construction of the supermoduli integration contour.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Living on the edge: a non-perturbative resolution to the negativity of bulk entropies

Lin, Maldacena, Rozenberg, and Shan (LMRS) presented a new information paradox in black hole physics by noticing that the entanglement and Rényi entropies in a two-sided black hole can become negative when the geometry contains a very large number of matter excitations behind the black hole horizon. While originally this puzzle was presented in the context of BPS two-sided black holes in two-dimensional supergravity, the negativity in fact persists for more general two-sided black holes in the presence of a large number of matter excitations. Since the entanglement and Rényi entropies in ordinary quantum systems cannot be negative, resolving this puzzle is a necessary step towards understanding the quantum mechanical description of black holes. In this paper, we explain how to address the entanglement negativity puzzle, both in the original setting discussed by LMRS and in more general non-supersymmetric settings, by summing over all non-perturbative contributions to the gravitational path integral. We then interpret this result from the point of view of a dual matrix integral, which we use to extend our analysis beyond the regime of validity of the genus re-summation performed in the gravitational path integral. In this regime, positivity is rescued by new saddles of the matrix integral, a one-eigenvalue instanton and a two-eigenvalue instanton. Finally, we formulate a similar puzzle and its resolution using random tensor network techniques.

2D Gravity↗
DOE OSTI2023

Line operators in Chern-Simons-Matter theories and Bosonization in Three Dimensions II: Perturbative analysis and all-loop resummation

We study mesonic line operators in Chern-Simons theories with bosonic or fermionic matter in the fundamental representation. In this paper, we elaborate on the classification and properties of these operators using all loop resummation of large N perturbation theory. We show that these theories possess two conformal line operators in the fundamental representation. One is a stable renormalization group fixed point, while the other is unstable. They satisfy first-order chiral evolution equations, in which a smooth variation of the path is given by a factorized product of two mesonic line operators. The boundary operators on which the lines can end are classified by their conformal dimension and transverse spin, which we compute explicitly at finite ’t Hooft coupling. We match the operators in the bosonic and fermionic theories. Finally, we extend our findings to the mass deformed theories and discover that the duality still holds true.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

On ambiguities and divergences in perturbative renormalization group functions

There is an ambiguity in choosing field-strength renormalization factors in the $ \overline{\mathrm{MS}} $ scheme starting from the 3-loop order in perturbation theory. More concerning, trivially choosing Hermitian factors has been shown to produce divergent renormalization group functions, which are commonly understood to be finite quantities. We demonstrate that the divergences of the RG functions are such that they vanish in the RG equation due to the Ward identity associated with the flavor symmetry. It turns out that any such divergences can be removed using the renormalization ambiguity and that the use of the flavor-improved β-function is preferred. We show how our observations resolve the issue of divergences appearing in previous calculations of the 3-loop SM Yukawa β-functions and provide the first calculation of the flavor-improved 3-loop SM β-functions in the gaugeless limit.

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↗