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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Current-based metrology with two-terminal mesoscopic conductors

The traditional approach to quantum parameter estimation focuses on the quantum state, deriving fundamental bounds on precision through the quantum Fisher information. In most experimental settings, however, performing arbitrary quantum measurements is highly unfeasible. In open quantum systems, an alternative approach to metrology involves the measurement of stochastic currents flowing from the system to its environment. However, the present understanding of current-based metrology is mostly limited to Markovian master equations. Considering a parameter estimation problem in a two-terminal mesoscopic conductor, we identify the key elements that determine estimation precision within the Landauer-Büttiker formalism. Crucially, this approach allows us to address arbitrary coupling and temperature regimes. Furthermore, we obtain analytical results for the precision in linear-response and zero-temperature regimes. For the specific parameter estimation task that we consider, we demonstrate that the boxcar transmission function is optimal for current-based metrology in all parameter regimes.

Landauer formula↗
DOE OSTI2021

Aperiodic optical coatings for neutral-color semi-transparent organic photovoltaics

Semi-transparent organic photovoltaics (ST-OPVs) have the potential for integration with windows for ubiquitous power generating applications. Typically, such applications require that ST-OPVs be neutrally transparent across the visible and exhibit both a high average photopic transmittance (APT) and color rendering index, as well as iso-energetic chromaticity coordinates. In this work, we demonstrate the design and use of optical coatings to achieve ST-OPVs with a neutral visible transmittance of APT = 50%, a power conversion efficiency of 8.3%, and optical properties that are independent of a ± 30° variation in the solar angle of incidence. As a result, these simple optical coatings are rapidly designed using a genetic algorithm and transfer matrix formalism.

14 SOLAR ENERGY↗
DOE OSTI2022

Analysis of Bose-Einstein condensation times for self-interacting scalar dark matter

We investigate the condensation time of self-interacting axionlike particles in a gravitational well, extending the prior work which showed that the Wigner formalism is a good analytic approach to describe a condensing scalar field. In the present work, we use this formalism to affirm that $\phi$4 self-interactions will take longer than necessary to support the time scales associated with structure formation, making gravity a necessary part of the process to bring axion dark matter into a solitonic form. Here we show that when the axions’ virial velocity is taken into account, the time scale associated with self-interactions will scale as λ2. This is consistent with recent numerical estimates, and it confirms that the Wigner formalism described in prior work is a helpful analytic framework to check computational work for potential numerical artifacts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Linear response of molecular polaritons

In this article, we show that the collective light–matter strong coupling regime where N molecular emitters couple to the photon mode of an optical cavity can be mapped to a quantum impurity model where the photon is the impurity that is coupled to a bath of anharmonic transitions. In the thermodynamic limit where N ≫ 1, we argue that the bath can be replaced with an effective harmonic bath, leading to a dramatic simplification of the problem into one of the coupled harmonic oscillators. We derive simple analytical expressions for linear optical spectra (transmission, reflection, and absorption) where the only molecular input required is the molecular linear susceptibility. This formalism is applied to a series of illustrative examples, showing the role of temperature, disorder, vibronic coupling, and optical saturation of the molecular ensemble, explaining that it is useful even when describing an important class of nonlinear optical experiments. For completeness, we provide Appendixes A–C that include a self-contained derivation of the relevant spectroscopic observables for arbitrary anharmonic systems (for both large and small N) within the rotating-wave approximation. While some of the presented results herein have already been reported in the literature, we provide a unified presentation of the results as well as new interpretations that connect powerful concepts in open quantum systems and linear response theory with molecular polaritonics.

Chemistry↗
DOE OSTI2023

One and Two-Body Current Contributions to Lepton-Nucleus Scattering

Modeling lepton-nucleus scattering with the accuracy required to extract neutrino-oscillation parameters from long- and short-baseline experiments necessitates retaining most quantum-mechanical effects. One such effect is the interference between one- and two-body current operators in the transition currents, which has been known to enhance the cross-sections, especially in transverse kinematics. In this work, we incorporate such interference in the spectral function formalism, which combines relativistic currents and kinematics with an accurate description of the initial target state. Our analysis of lepton-scattering off $^{12}$C demonstrates that interference effects appreciably enhance the transverse electromagnetic response functions and the flux-folded neutrino-nucleus cross section, in both cases, improving the agreement with experimental data. We discuss the impact on the neutrino-oscillation program and the determination of nucleon axial form factors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Partial dynamical symmetry versus quasi dynamical symmetry examination within a quantum chaos analyses of spectral data for even–even nuclei

Statistical analyses of the spectral distributions of rotational bands in 51 deformed prolate even–even nuclei in the 152 ≤ A ≤ 250 mass region $R_{{4_{1}^{ + } /2_{1}^{ + } }} \ge 3.00$ are examined in terms of nearest neighbor spacing distributions. Specifically, the focus is on data for 0 + , 2 + , and 4 + energy levels of the ground, gamma, and beta bands. The chaotic behavior of the gamma band, especially the position of the $2_{\gamma }^{ + }$ band-head compared to other levels and bands, is clear. The levels are analyzed within the framework of two models, namely, a SU(3)-partial dynamical symmetry Hamiltonian and a SU(3) two-coupled quasi-dynamical symmetry Hamiltonian, with results that are further analyzed using random matrix theory. The partial and quasi dynamics both yield outcomes that are in reasonable agreement with the known experimental results. However, due to the degeneracy of the beta and gamma bands within the simplest SU(3) picture, the theory cannot be used to describe the fluctuation properties of excited bands. By changing relative weights of the different terms in the partial and quasi dynamical Hamiltonians, results are obtained that show more GOE-like statistics in the partial dynamical formalism as the strength of the pairing term is increased. Also, in the quasi-dynamical symmetry limit, more correlations are found because of the stronger couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Foundations of variational discrete action theory

Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the variational discrete action theory (VDAT), which exploits the advantages of both paradigms in order to approximately solve the ground state of quantum Hamiltonians. VDAT consists of two central components: the sequential product density matrix (SPD) ansatz and a discrete action associated with the SPD. The SPD is a variational ansatz inspired by the Trotter decomposition and characterized by an integer $\mathscr{N}$, recovering many well-known variational wave functions, in addition to the exact solution for $\mathscr{N}$ = ∞. The discrete action describes all dynamical information of an effective integer time evolution with respect to the SPD. We generalize the path integral to our integer time formalism, which converts a dynamic correlation function in integer time to a static correlation function in a compound space. We also generalize the usual many-body Green's function formalism to integer time, which results in analogous but distinct mathematical structures, yielding integer time versions of the generating functional, Dyson equation, and Bethe-Salpeter equation. We prove that the SPD can be exactly evaluated in the multiband Anderson impurity model (AIM) by summing a finite number of diagrams. For the multiband Hubbard model, we prove that the self-consistent canonical discrete action approximation (SCDA), which is the integer time analog of the dynamical mean-field theory, exactly evaluates the SPD for d = ∞. VDAT within the SCDA provides an efficient yet reliable method for capturing the local physics of quantum lattice models, which will have broad applications for strongly correlated electron materials. More generally, VDAT should find applications in various many-body problems in physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quantum complexity of time evolution with chaotic Hamiltonians

We study the quantum complexity of time evolution in large-N chaotic systems, with the SYK model as our main example. This complexity is expected to increase linearly for exponential time prior to saturating at its maximum value, and is related to the length of minimal geodesics on the manifold of unitary operators that act on Hilbert space. Using the Euler-Arnold formalism, we demonstrate that there is always a geodesic between the identity and the time evolution operator e -iHt whose length grows linearly with time. This geodesic is minimal until there is an obstruction to its minimality, after which it can fail to be a minimum either locally or globally. We identify a criterion — the Eigenstate Complexity Hypothesis (ECH) — which bounds the overlap between offdiagonal energy eigenstate projectors and the k-local operators of the theory, and use it to argue that the linear geodesic will at least be a local minimum for exponential time. We show numerically that the large-N SYK model (which is chaotic) satisfies ECH and thus has no local obstructions to linear growth of complexity for exponential time, as expected from holographic duality. In contrast, we also study the case with N = 2 fermions (which is integrable) and find short-time linear complexity growth followed by oscillations. Our analysis relates complexity to familiar properties of physical theories like their spectra and the structure of energy eigenstates and has implications for the hypothesized computational complexity class separations PSPACE * BQP/poly and PSPACE * BQSUBEXP/subexp, and the “fast-forwarding” of quantum Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms

Here, understanding the size- and shape-dependent properties of platinum nanoparticles is critical for enabling the design of nanoparticle-based applications with optimal and potentially tunable functionality. Toward this goal, we evaluated nine different empirical potentials with the purpose of accurately modeling faceted platinum nanoparticles using molecular dynamics simulation. First, the potentials were evaluated by computing bulk and surface properties - surface energy, lattice constant, stiffness constants, and the equation of state - and comparing these to prior experimental measurements and quantum mechanics calculations. Then, the potentials were assessed in terms of the stability of cubic and icosahedral nanoparticles with faces in the {100} and {111} planes, respectively. Although none of the force fields predicts all the evaluated properties with perfect accuracy, one potential - the embedded atom method formalism with a specific parameter set - was identified as best able to model platinum in both bulk and nanoparticle forms.

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

Universality aspects of quantum corrections to transverse momentum broadening in QCD media

We study non-linear quantum corrections to transverse momentum broadening (TMB) of a fast parton propagating in dense QCD matter in the leading logarithmic approximation. These non-local corrections yield an anomalous super-diffusive behavior characterized by a heavy tailed distribution which is associated with Lévy random walks. Using a formal analogy with the physics of traveling waves, we show that at late times the transverse momentum distribution tends to a universal scaling regime. We derive analytic solutions in terms of an asymptotic expansion around the scaling limit for both fixed and running coupling. We note that our analytic approach yields a good agreement with the exact numerical solutions down to realistic values of medium length. Finally, we discuss the interplay between system size and energy dependence of the diffusion coefficient $\hat{q}$ and its connection with the gluon distribution function that is manifest at large transverse momentum transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Keldysh tuning of photoluminescence in a lead halide perovskite crystal

In 1964, Keldysh laid the groundwork for strong-field physics in atomic, molecular, and solid-state systems by delineating a ubiquitous transition from multiphoton absorption to quantum electron tunneling under intense AC driving forces. While both processes in semiconductors can generate carriers and result in photon emission through electron-hole recombination, the low quantum yields in most materials have hindered direct observation of the Keldysh crossover. Leveraging the large quantum yields of photoluminescence in lead halide perovskites, we show that we can not only induce bright light emission from extreme sub-bandgap light excitation but also distinguish between photon-induced and electric-field-induced processes. Our results are rationalized by the Landau-Dykhne formalism, providing insights into the non-equilibrium dynamics of strong-field light-matter interactions. These findings open new avenues for light upconversion and sub-bandgap photon detection, highlighting the potential of lead halide perovskites in advanced optoelectronic applications.

FOS: Physical sciences↗
DOE OSTI2024

Andreev reflection of quantum Hall states through a quantum point contact

Here, we investigate the interplay between the quantum Hall (QH) effect and superconductivity in InAs surface quantum well (SQW)/NbTiN heterostructures using a quantum point contact (QPC). We use QPC to control the proximity of the edge states to the superconductor. By measuring the upstream and downstream resistances of the device, we investigate the efficiency of Andreev conversion at the InAs/NbTiN interface. Our experimental data is analyzed using the Landauer Büttiker formalism, generalized to allow for Andreev reflection processes. We show that by varying the voltage of the QPC, V QPC , the average Andreev reflection, A, at the QH-SC interface can be tuned from 50% to ~ 10%. The evolution of A with V QPC extracted from the measurements exhibits plateaus separated by regions for which A varies continuously with V QPC . The presence of plateaus suggests that for some ranges of V QPC the QPC might be pinching off almost completely from the QH-SC interface some of the edge modes. Our work shows a new experimental setup to control and advance the understanding of the complex interplay between superconductivity and QH effect in two-dimensional gas systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Gravitational form factors of charmonia

We investigate the gravitational form factors of charmonium. Our method is based on a Hamiltonian formalism on the light front known as basis light-front quantization. The charmonium mass spectrum and light-front wave functions were obtained from diagonalizing an effective Hamiltonian that incorporates confinement from holographic QCD and one-gluon exchange interaction from light-front QCD. We proposed a quantum many-body approach to construct the hadronic matrix elements of the energy momentum tensor T + + and T + − , which are used to extract the gravitational form factors A ( Q 2 ) and D ( Q 2 ) . The obtained form factors satisfy the known constraints, e.g., the von Laue condition. From these quantities, we also extract the energy, pressure and light-front energy distributions of the system. We find that hadrons are multilayer systems. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

cclib 2.0: An updated architecture for interoperable computational chemistry

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots—the formalization of cclib’s intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

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

On exact-WKB analysis, resurgent structure, and quantization conditions

There are two well-known approaches to studying nonperturbative aspects of quantum mechanical systems: saddle point analysis of the partition functions in Euclidean path integral formulation and the exact-WKB analysis based on the wave functions in the Schrödinger equation. In this work, based on the quantization conditions obtained from the exact-WKB method, we determine the relations between the two formalism and in particular show how the two Stokes phenomena are connected to each other: the Stokes phenomenon leading to the ambiguous contribution of different sectors of the path integral formulation corresponds to the change of the “topology” of the Stoke curves in the exact-WKB analysis. We also clarify the equivalence of different quantization conditions including Bohr-Sommerfeld, path integral and Gutzwiller’s ones. In particular, by reorganizing the exact quantization condition, we improve Gutzwiller’s analysis in a crucial way by bion contributions (incorporating complex periodic paths) and turn it into an exact result. Furthermore, we argue the novel meaning of quasi-moduli integral and provide a relation between the Maslov index and the intersection number of Lefschetz thimbles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Polaron-transformed quantum master equation (PQME) offers a unified framework to describe the dynamics of quantum systems in both limits of weak and strong couplings to environmental degrees of freedom. Thus, the PQME serves as an efficient method to describe charge and exciton transfer/transport dynamics for a broad range of parameters in condensed or complex environments. However, in some cases, the polaron transformation (PT) being employed in the formulation invokes an over-relaxation of slow modes and results in premature suppression of important coherence terms. A formal framework to address this issue is developed in the present work by employing a partial PT that has smaller weights for low frequency bath modes. In this work, it is shown that a closed form expression of a second order time-local PQME including all the inhomogeneous terms can be derived for a general form of partial PT, although more complicated than that for the full PT. All the expressions needed for numerical calculation are derived in detail. Applications to a model of a two-level system coupled to a bath of harmonic oscillators, with test calculations focused on those due to homogeneous relaxation terms, demonstrate the feasibility and the utility of the present approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Simulating molecular polaritons in the collective regime using few-molecule models

The study of molecular polaritons beyond simple quantum emitter ensemble models (e.g., Tavis–Cummings) is challenging due to the large dimensionality of these systems and the complex interplay of molecular electronic and nuclear degrees of freedom. This complexity constrains existing models to either coarse-grain the rich physics and chemistry of the molecular degrees of freedom or artificially limit the description to a small number of molecules. In this work, we exploit permutational symmetries to drastically reduce the computational cost of ab initio quantum dynamics simulations for large N . Furthermore, we discover an emergent hierarchy of timescales present in these systems, that justifies the use of an effective single molecule to approximately capture the dynamics of the entire ensemble, an approximation that becomes exact as N → ∞. We also systematically derive finite N corrections to the dynamics and show that addition of k extra effective molecules is enough to account for phenomena whose rates scale as 𝒪( N − k ). Based on this result, we discuss how to seamlessly modify existing single-molecule strong coupling models to describe the dynamics of the corresponding ensemble. We call this approach collective dynamics using truncated equations (CUT-E), benchmark it against well-known results of polariton relaxation rates, and apply it to describe a universal cavity-assisted energy funneling mechanism between different molecular species. Beyond being a computationally efficient tool, this formalism provides an intuitive picture for understanding the role of bright and dark states in chemical reactivity, necessary to generate robust strategies for polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗