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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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DOE OSTI2025

Differential equations for cosmological correlators

Cosmological fluctuations retain a memory of the physics that generated them in their spatial correlations. The strength of correlations varies smoothly as a function of external kinematics, which is encoded in differential equations satisfied by cosmological correlation functions. In this work, we provide a broader perspective on the origin and structure of these differential equations. As a concrete example, we study conformally coupled scalar fields in a power-law cosmology. The wavefunction coefficients in this model have integral representations, with the integrands being the product of the corresponding flat-space results and “twist factors” that depend on the cosmological evolution. Similar twisted integrals arise for loop amplitudes in dimensional regularization, and their recent study has led to the discovery of rich mathematical structures and powerful new tools for computing multi-loop Feynman integrals in quantum field theory. The integrals of interest in cosmology are also part of a finite-dimensional basis of master integrals, which satisfy a system of first-order differential equations. We develop a formalism to derive these differential equations for arbitrary tree graphs. The results can be represented in graphical form by associating the singularities of the differential equations with a set of graph tubings. Upon differentiation, these tubings grow in a local and predictive fashion. In fact, a few remarkably simple rules allow us to predict — by hand — the equations for all tree graphs. While the rules of this “kinematic flow” are defined purely in terms of data on the boundary of the spacetime, they reflect the physics of bulk time evolution. We also study the analogous structures in tr ϕ 3 theory, and see some glimpses of hidden structure in the sum over planar graphs. This suggests that there is an autonomous combinatorial or geometric construction from which cosmological correlations, and the associated spacetime, emerge.

Cosmological models↗
DOE OSTI2024

HHL algorithm with mapping function and enhanced sampling for model predictive control in microgrids

Here, this paper presents a refined quantum Harrow Hassidim Lloyd (HHL) algorithm for microgrid control. The first novelty of the developed method is that a mapping shift function enables the original HHL algorithm to handle general linear equations with non-singular and indefinite matrix. Second, a method of Matrix Extension for Amplifying Sampling Probabilities of Intended Solution (ME-ASPI) is proposed to design the reformulated linear algebraic equations, allowing for improved sampling efficiency of the quantum tomography in the refined HHL algorithm. Then, we applied the method to solve the model predictive control (MPC) problem in nonlinear dynamical microgrids. Specifically, with the ME-ASPI method, the refined HHL algorithm can effectively obtain the intended partial optimal control inputs for MPC. The optimization of quadratic programming problem in each time step of MPC is transformed into a linear system problem, which is addressed by the proposed quantum solver through using only partial information, with the time complexity improved from $\mathscr{O}(\mathscr{N}^{2.37286})$ classically to $\mathscr{O}(\mathscr{N}^{2} log \mathscr{N}$ x $p$ log $p)$ in quantum. Numerical examples have validated the effectiveness of the refined HHL algorithm with the proposed mapping function and the ME-ASPI method. By leveraging quantum properties, the proposed method provides a hybrid quantum–classical framework for microgrid control. This generic method can also potentially tackle many other challenges in analyzing and controlling general complex engineered systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Constraints on sequential discontinuities from the geometry of on-shell spaces

We present several classes of constraints on the discontinuities of Feynman integrals that go beyond the Steinmann relations. These constraints follow from a geometric formulation of the Landau equations that was advocated by Pham, in which the singularities of Feynman integrals correspond to critical points of maps between on-shell spaces. To establish our results, we review elements of Picard-Lefschetz theory, which connect the homotopy properties of the space of complexified external momenta to the homology of the combined space of on-shell internal and external momenta. An important concept that emerges from this analysis is the question of whether or not a pair of Landau singularities is compatible — namely, whether or not the Landau equations for the two singularities can be satisfied simultaneously. Under conditions we describe, sequential discontinuities with respect to non-compatible Landau singularities must vanish. Although we only rigorously prove results for Feynman integrals with generic masses in this paper, we expect the geometric and algebraic insights that we gain will also assist in the analysis of more general Feynman integrals.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Landau discriminants

Scattering amplitudes in quantum field theories have intricate analytic properties as functions of the energies and momenta of the scattered particles. In perturbation theory, their singularities are governed by a set of nonlinear polynomial equations, known as Landau equations, for each individual Feynman diagram. The singularity locus of the associated Feynman integral is made precise with the notion of the Landau discriminant, which characterizes when the Landau equations admit a solution. In order to compute this discriminant, we present approaches from classical elimination theory, as well as a numerical algorithm based on homotopy continuation. These methods allow us to compute Landau discriminants of various Feynman diagrams up to 3 loops, which were previously out of reach. For instance, the Landau discriminant of the envelope diagram is a reducible surface of degree 45 in the three-dimensional space of kinematic invariants. We investigate geometric properties of the Landau discriminant, such as irreducibility, dimension and degree. In particular, we find simple examples in which the Landau discriminant has codimension greater than one. Furthermore, we describe a numerical procedure for determining which parts of the Landau discriminant lie in the physical regions. In order to study degenerate limits of Landau equations and bounds on the degree of the Landau discriminant, we introduce Landau polytopes and study their facet structure. Finally, we provide an efficient numerical algorithm for the computation of the number of master integrals based on the connection to algebraic statistics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Towards sharp error analysis of extended Lagrangian molecular dynamics

The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints by introducing a fictitious mass ε for the latent variables and solving a set of singularly perturbed ordinary differential equations. While favorable numerical performance of XLMD has been demonstrated in several different contexts in the past decade, mathematical analysis of the method remains scarce. Here, we propose the first error analysis of the XLMD method in the context of a classical polarizable force field model. While the dynamics with respect to the atomic degrees of freedom are general and nonlinear, the key mathematical simplification of the polarizable force field model is that the constraints on the latent variables are given by a linear system of equations. We prove that when the initial value of the latent variables is compatible in a sense that we define, XLMD converges as the fictitious mass ε is made small with $\mathscr{O}$(ε) error for the atomic degrees of freedom and with $\mathscr{O}$($\sqrt{ε}$) error for the latent variables, when the dimension of the latent variable d' is 1. Furthermore, when the initial value of the latent variables is improved to be optimally compatible in a certain sense, we prove that the convergence rate can be improved to $\mathscr{O}$(ε) for the latent variables as well. Numerical results verify that both estimates are sharp not only for d'=1, but also for arbitrary d'. In the setting of general d', we do obtain convergence, but with the non-sharp rate of $\mathscr{O}$($\sqrt{ε}$) for both the atomic and latent variables.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Optimal renormalization of multiscale systems

While model order reduction is a promising approach in dealing with multi-scale time-dependent systems that are too large or too expensive to simulate for long times, the resulting reduced order models can suffer from instabilities. We have recently developed a time-dependent renormalization approach to stabilize such reduced models. In the current work, we extend this framework by introducing a parameter that controls the time-decay of the memory of such models and optimally selecting this parameter based on limited fully resolved simulations. First, we demonstrate our framework on the inviscid Burgers equation whose solution develops a finite-time singularity. Our renormalized reduced order models are stable and accurate for long times while using for their calibration only data from a full order simulation before the occurrence of the singularity. Furthermore, we apply this framework to the 3D Euler equations of incompressible fluid flow, where the problem of finite-time singularity formation is still open and where brute force simulation is only feasible for short times. Our approach allows us to obtain for the first time a perturbatively renormalizable model which is stable for long times and includes all the complex effects present in the 3D Euler dynamics. We find that, in each application, the renormalization coefficients display algebraic decay with increasing resolution, and that the parameter which controls the time-decay of the memory is problem-dependent.

Price, Jacob↗
DOE OSTI2021

Time evolution of ML-MCTDH wavefunctions. I. Gauge conditions, basis functions, and singularities

We derive a family of equations-of-motion (EOMs) for evolving multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) wavefunctions that, unlike the standard ML-MCTDH EOMs, never require the evaluation of the inverse of singular matrices. All members of this family of EOMs make use of alternative static gauge conditions than those used for standard ML-MCTDH. These alternative conditions result in an expansion of the wavefunction in terms of a set of potentially arbitrary orthonormal functions, rather than in terms of a set of non-orthonormal and potentially linearly dependent functions, as is the case for standard ML-MCTDH. We show that the EOMs used in the projector splitting integrator (PSI) and the invariant EOM approaches are two special cases of this family obtained from different choices for the dynamic gauge condition, with the invariant EOMs making use of a choice that introduces potentially unbounded operators into the EOMs. As a consequence, all arguments for the existence of parallelizable integration schemes for the invariant EOMs can also be applied to the PSI EOMs.

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

Relativistic approach to manipulating angular distribution of charged particles via kinetic equations

Deflection angles of charged particles interacting with materials play a critical role in various plasma applications. The development of a mathematically well-posed kinetic collision operator that accounts for deflection angles of strong Coulomb interactions remains a fundamental open problem. This paper presents a relativistic method for modifying the electromagnetic field in an anisotropic and adjustable manner to manipulate a system of charged particles, specifically by the transfer of angular momentum from a superluminal wave source to particles at specific times and locations. The method provides a mechanism to influence the scattering outcomes of strong interactions by manipulating the angular distribution of particles, and thus the deflection angles of their interactions with a solid surface, without requiring detailed knowledge of the kinetic collision operator. To this end, we demonstrate how a specific type of singularity, generated by Maxwell's equations for a superluminal wave source at the boundary of the plasma, can modify the electromagnetic field in a highly directional manner. The proposed method can lead to the development of novel approaches for controlling interactions of charged particles with a material in plasma systems. Published by the American Physical Society 2025

Moini, Nima (ORCID:0009000929568824)↗
DOE OSTI2021

A classical, non-singular, bouncing universe

We present a model for a classical, non-singular bouncing cosmology without violation of the null energy condition (NEC). The field content is General Relativity plus a real scalar field with a canonical kinetic term and only renormalizable, polynomial-type self-interactions for the scalar field in the Jordan frame. The universe begins vacuum-energy dominated and is contracting at t=-∞. We consider a closed universe with a positive spatial curvature, which is responsible for the universe bouncing without any NEC violation. An Rφ 2 coupling between the Ricci scalar and the scalar field drives the scalar field from the initial false vacuum to the true vacuum during the bounce. The model is sub-Planckian throughout its evolution and every dimensionful parameter is below the effective-field-theory scale M P , so we expect no ghost-type or tachyonic instabilities. This model solves the horizon problem and extends co-moving particle geodesics to past infinity, resulting in a geodesically complete universe without singularities. We solve the Friedman equations and the scalar-field equation of motion numerically, and analytically under certain approximations.

Astronomy & Astrophysics↗
DOE OSTI2025

Ion Transport in Concentrated Crosslinked Solid Polymer Electrolytes

Crosslinking polymers is a common approach to create mechanically stable solid materials such as polymer electrolytes for lithium batteries. In conventional liquid electrolytes, the solvent molecules move freely to accommodate the field-induced motion of ions. However, in crosslinked polymer electrolytes, the rearrangement of polymer segments is constrained by the deformation limits of the network. Herein, we develop a new transport model that accounts for both the formation of concentration gradients and the elasticity of the electrolyte. The elasticity is incorporated by adding an additional term related to the entropy of crosslinked strands to the electrochemical potential of the salt. The resulting Crosslink Model contains two adjustable parameters: $\mathcal{N}$, the average number of monomers in a strand, and λ crit , the maximum strain the network can sustain. These solid-like constraints produce singularities in the governing transport equations, fundamentally altering the concentration profiles. Plateaus in salt concentrations emerge near the electrodes, and network elasticity introduces a strain overpotential. When compared to a Baseline Model ($\mathcal{N}$ → ∞, equivalent to concentrated solution theory), which predicts steepest gradients near the electrodes, both models yield similar current–voltage relationships. Model predictions are compared to electrochemical data for a poly(ethylene oxide)-based crosslinked polymer electrolyte.

Patel, Vivaan [University of California, Berkeley,↗
DOE OSTI2022

Exact WKB and the quantum Seiberg-Witten curve for 4d $N$ = 2 pure SU(3) Yang-Mills. Abelianization

We investigate the exact WKB method for the quantum Seiberg-Witten curve of 4d N = 2 pure SU(3) Yang-Mills in the language of abelianization. The relevant differential equation is a third-order equation on $\mathbb{CP}^1$ with two irregular singularities. We employ the exact WKB method to study the solutions to such a third-order equation and the associated Stokes phenomena. We also investigate the exact quantization condition for a certain spectral problem. Moreover, exact WKB analysis leads us to consider new Darboux coordinates on a moduli space of flat SL(3,$\mathbb{C}$)-connections. In particular, in the weak coupling region we encounter coordinates of the higher length-twist type generalizing Fenchel-Nielsen coordinates. The Darboux coordinates are conjectured to admit asymptotic expansions given by the formal quantum periods series and we perform numerical analysis supporting this conjecture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Some aspects of the five-dimensional Lovelock black hole spacetime: Strong homotopy retract, perihelion precession and quasistationary levels

Highlights: • Some topological aspects are explored. • The perihelion precession is calculated. • The general Heun functions are applied to obtain analytical solutions. • The quasibound states and the radial wave eigenfunctions are obtained. In this work we explore some mathematical physics aspects of the spherically symmetric Lovelock black hole in high dimensions. Intended for this aim, we thoroughly consider the metric corresponding to the five-dimensional Lovelock black hole spacetime. We construct the strong retractions by the geodesic equations on the background under consideration. As a result, from the topological point of view, we construct the theory of strong homotopy retract, which will allow us, in principle, to better understand some of its suitable applications on astrophysics and cosmology, in particular, in the analysis of the spacetime singularities. We find the solutions of the equation of motion for both radial and angular coordinates, and then we describe the outer (“exterior”) and lower (“interior”) apparent horizons. Indeed, the outer apparent horizon is the last surface from which the light waves could still escape from the black hole. Thus, it is meaningful to analyze some physical phenomena related to quantum particles propagating outside the exterior apparent horizon, in particular, we discuss the quasistationary levels of scalar fields and their radial wave functions, which are given in terms of the general Heun functions. We also calculate the perihelion precession in this background.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Explicit Monotone Stable Super-Time-stepping Methods for Finite Time Singularities

We explore a novel way to numerically resolve the scaling behavior of finite-time singularities in solutions of nonlinear parabolic PDEs. The Runge–Kutta–Legendre (RKL) and Runge–Kutta–Gegenbauer (RKG) super-time-stepping methods were originally developed for nonlinear complex physics problems with diffusion. These are multistage single step second-order, forward-in-time methods with no implicit solves. The advantage is that the time-step size for stability scales with stage number 𝑠 as $\mathcal{O}$⁡(𝑠 2 ). Many interesting nonlinear PDEs have finite-time singularities, and the presence of diffusion often limits one to using implicit or semi-implicit time-step methods for stability constraints. Finite-time singularities are particularly challenging due to the large range of scales that one desires to resolve, often with adaptive spatial grids and adaptive time steps. Here, in this study, we show two examples of nonlinear PDEs for which the self-similar singularity structure has time and space scales that are resolvable using the RKL and RKG methods, without forcing even smaller time steps. Compared to commonly used implicit numerical methods, we achieve a significantly smaller run time while maintaining comparable accuracy. We also prove numerical monotonicity for both the RKL and RKG methods under their linear stability conditions for the constant coefficient heat equation, in the case of infinite domain and periodic boundary condition, leading to a theoretical guarantee of the superiority of the RKL and RKG methods over traditional super-time-stepping methods, such as the Runge-Kutta-Chebyshev and the orthogonal Runge-Kutta-Chebyshev methods. Code can be found at https://github.com/ZT220501/SRK-Singularity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Asymptotic solutions and convergence studies of the resistive inner region equations

A recent publication presents a detailed prescription for constructing global eigenfunctions and complex growth rates for resistive instabilities in axisymmetric toroidal systems, using the method of matched asymptotic expansions. At each singular surface in the plasma, the small-x asymptotic solutions of the ideal MHD outer-region equations are matched to the large-x asymptotic solutions of the resistive inner-region equations, with x being the distance from the singular surface. The success of this method depends upon accurate asymptotic solutions of the resistive inner region equations. Extensive studies have shown that there are not only regimes of excellent agreement with straight-through methods, without asymptotic matching, but also regimes of strong disagreement. As such, in an effort to find the cause of this discrepancy, we present here a different method of constructing asymptotic solutions of the inner region equations and we study the convergence properties of the new and old solutions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis

We have extended the computational singular perturbation (CSP) method to differential algebraic equation (DAE) systems and demonstrated its application in a heterogeneous-catalysis problem. The extended method obtains the CSP basis vectors for DAEs from a reduced Jacobian matrix that takes the algebraic constraints into account. Here we use a canonical problem in heterogeneous catalysis, the transient continuous stirred tank reactor (T-CSTR), for illustration. The T-CSTR problem is modelled fundamentally as an ordinary differential equation (ODE) system, but it can be transformed to a DAE system if one approximates typically fast surface processes using algebraic constraints for the surface species. We demonstrate the application of CSP analysis for both ODE and DAE constructions of a T-CSTR problem, illustrating the dynamical response of the system in each case. We also highlight the utility of the analysis in commenting on the quality of any particular DAE approximation built using the quasi-steady state approximation (QSSA), relative to the ODE reference case.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Transverse momentum broadening of a jet in quark-gluon plasma: an open quantum system EFT

We utilize the technology of open quantum systems in conjunction with the recently developed effective field theory for forward scattering to address the question of massless jet propagation through a weakly-coupled quark-gluon plasma in thermal equilibrium. We discuss various possible hierarchies of scales that may appear in this problem, by comparing thermal scales of the plasma with relevant scales in the effective field theory. Starting from the Lindblad equation, we derive and solve a master equation for the trans- verse momentum distribution of a massless quark jet, at leading orders both in the strong coupling and in the power counting of the effective field theory. Markovian approximation is justified in the weak coupling limit. Using the solution to the master equation, we study the transverse momentum broadening of a jet as a function of the plasma temperature and the time of propagation. We discuss the physical origin of infrared sensitivity that arises in the solution and a way to handle it in the effective field theory formulation. We suspect that the final measurement constraint can only cut-off leading infrared singularities and the solution to the Markovian master equation resums a logarithmic series. This work is a stepping stone towards understanding jet quenching and jet substructure observables on both light and heavy quark jets as probes of the quark-gluon plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗