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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Numerically exact configuration interaction at quadrillion-determinant scale

The combinatorial growth of configuration interaction (CI) has long limited this formally exact quantum chemistry method to only the smallest molecules. Here, we report a numerically exact CI calculation exceeding one quadrillion (10 15 ) determinants, made possible by a lossless categorical compression strategy within the small-tensor-product distributed active space (STP-DAS) framework. This approach overcomes the traditional memory bottlenecks of CI by a numerically exact compression of the wavefunction representation and reformulating the most computationally demanding matrix–vector operations. Using this method, we performed a fully relativistic CI calculation of the ground state of HBrTe with over 10 15 complex-valued determinants in just 34.5 h on 1000 computing nodes—the largest CI calculation ever reported. We further achieved fast computation for systems with hundreds of billions of determinants on only a few compute nodes. Extensive benchmarks confirm that the method retains full numerical exactness while cutting memory and computational cost by orders of magnitude. Compared to previous state-of-the-art CI calculations, this work achieves a 1000 times increase in CI space, a 10 6 -fold increase in floating-point operations performed, and a 10 6 -fold improvement in computational speed.

Computational chemistry↗
DOE OSTI2021

A Bayesian analysis of classical shadows

Abstract The method of classical shadows proposed by Huang, Kueng, and Preskill heralds remarkable opportunities for quantum estimation with limited measurements. Yet its relationship to established quantum tomographic approaches, particularly those based on likelihood models, remains unclear. In this article, we investigate classical shadows through the lens of Bayesian mean estimation (BME). In direct tests on numerical data, BME is found to attain significantly lower error on average, but classical shadows prove remarkably more accurate in specific situations—such as high-fidelity ground truth states—which are improbable in a fully uniform Hilbert space. We then introduce an observable-oriented pseudo-likelihood that successfully emulates the dimension-independence and state-specific optimality of classical shadows, but within a Bayesian framework that ensures only physical states. Our research reveals how classical shadows effect important departures from conventional thinking in quantum state estimation, as well as the utility of Bayesian methods for uncovering and formalizing statistical assumptions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Bayesian optimization of generalized data

Direct application of Bayes' theorem to generalized data yields a posterior probability distribution function (PDF) that is a product of a prior PDF of generalized data and a likelihood function, where generalized data consists of model parameters, measured data, and model defect data. The prior PDF of generalized data is defined by prior expectation values and a prior covariance matrix of generalized data that naturally includes covariance between any two components of generalized data. A set of constraints imposed on the posterior expectation values and covariances of generalized data via a given model is formally solved by the method of Lagrange multipliers. Posterior expectation values of the constraints and their covariance matrix are conventionally set to zero, leading to a likelihood function that is a Dirac delta function of the constraining equation. It is shown that setting constraints to values other than zero is analogous to introducing a model defect. Since posterior expectation values of any function of generalized data are integrals of that function over all generalized data weighted by the posterior PDF, all elements of generalized data may be viewed as nuisance parameters marginalized by this integration. One simple form of posterior PDF is obtained when the prior PDF and the likelihood function are normal PDFs. For linear models without a defect this PDF becomes equivalent to constrained least squares (CLS) method, that is, the χ2 minimization method.

Arbanas, Goran↗
DOE OSTI2014

Acoustic scattering by elastic cylinders of elliptical cross-section and splitting up of resonances

The scattering of a plane acoustic wave by an infinite elastic cylinder of elliptical cross section is studied from a modal formalism by emphasizing the role of the symmetries. More precisely, as the symmetry is broken in the transition from the infinite circular cylinder to the elliptical one, the splitting up of resonances is observed both theoretically and experimentally. This phenomenon can be interpreted using group theory. The main difficulty stands in the application of this theory within the framework of the vectorial formalism in elastodynamics. This method significantly simplifies the numerical treatment of the problem, provides a full classification of the resonances, and gives a physical interpretation of the splitting up in terms of symmetry breaking. An experimental part based on ultrasonic spectroscopy complements the theoretical study. A series of tank experiments is carried out in the case of aluminium elliptical cylinders immersed in water, in the frequency range 0 ≤ kr ≤ 50, where kr is the reduced wave number in the fluid. The symmetry is broken by selecting various cylinders of increasing eccentricity. More precisely, the greater the eccentricity, the higher the splitting up of resonances is accentuated. The experimental results provide a very good agreement with the theoretical ones, the splitting up is observed on experimental form functions, and the split resonant modes are identified on angular diagrams.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A preliminary prediction of the (ν{sub 2} + ν{sub 4}) combination band of {sup 34}SF{sub 6}

Sulfur hexafluoride appears to be a species of growing importance in the field of atmospheric physics and chemistry as a pollutant that can contribute to the greenhouse effect. The infrared spectroscopy of SF6 is essential for quantitative measurements in the atmosphere, is still insufficiently known. In this work, we present a new contribution to this topic concerning (ν{sub 2}+ν{sub 4}) combination band. The prediction of this band is based on the tensorial formalism and vibrational extrapolation methods developed in Dijon. The effective Hamiltonian contains contribution from the ground state level GS, ν{sub 2} and ν{sub 4} witch are known from previous studies. The analysis has been performed using nonlinear least squares fit procedure included in the XTDS program to Jup=95.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermoelectric power of supported graphene - An iterative approach

Thermoelectric power, S, of graphene supported on SiO{sub 2} substrate is studied for 10K < T < 400K within the framework of Boltzmann transport formalism by an iterative method. Numerical calculations of diffusion thermopower, S{sub d}, as a function of temperature, are presented assuming the electrons to be scattered by impurities, vacancies, surface roughness, acoustic phonons, inelastic optical phonons and surface polar optical phonons. For the range of temperatures considered, S{sub d} is found to be dominated by impurities for T < 40K and by acoustic phonon and vacancy scatterings for T > 40K. The optical phonons are found to influence S{sub d} for T > 300K. Our calculations, assuming the drag component to be negligible, obtain good agreement with the recent experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The Bogolyubov-Born-Green-Kirkwood-Yvon hierarchy and Fokker-Planck equation for many-body dissipative randomly driven systems

By generalizing Bogolyubov’s reduced description method, we suggest a formalism to derive kinetic equations for many-body dissipative systems in external stochastic field. As a starting point, we use a stochastic Liouville equation obtained from Hamilton’s equations taking dissipation and stochastic perturbations into account. The Liouville equation is then averaged over realizations of the stochastic field by an extension of the Furutsu-Novikov formula to the case of a non-Gaussian field. As the result, a generalization of the classical Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy is derived. In order to get a kinetic equation for the single-particle distribution function, we use a regular cutoff procedure of the BBGKY hierarchy by assuming weak interaction between the particles and weak intensity of the field. Within this approximation, we get the corresponding Fokker-Planck equation for the system in a non-Gaussian stochastic field. Two particular cases are discussed by assuming either Gaussian statistics of external perturbation or homogeneity of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

CHEMICAL COMPOSITION OF THE COMPONENTS OF ECLIPSING BINARY STAR ZZ BOOTIS

We investigated ZZ Boo using a high-resolution (R = 80,000) spectrum obtained at the BOES echelle spectrograph attached to a 1.8 m telescope at the Bohuynsan observatory in Korea. The atmospheric parameters of the components were found using the published photometrical observations and the abundance analysis of iron lines: the flux ratio of the components F{sub A} /F{sub B} = 1.12 {+-} 0.15, the effective temperatures of the components T{sub eff} = 6860 {+-} 20 K and 6930 {+-} 20 K, the surface gravities log g = 3.72 {+-} 0.10 and 3.84 {+-} 0.10, the metallicities [Fe/H] = -0.10 {+-} 0.08 and -0.03 {+-} 0.10, and the projected rotation velocities vsin i = 11.9 {+-} 0.4 km s{sup -1} and 19.3 {+-} 0.8 km s{sup -1} for the primary and secondary components, respectively. The pointed errors are the formal errors of the methods used; the systematic errors of the temperatures, gravities, metallicities, and projected rotational velocities can be as high as 250-300 K, 0.3 dex, 0.15 dex, and 4 km s{sup -1}, respectively. The abundances of 24 and 22 chemical elements were determined in the atmospheres of the components. The abundance pattern of the primary component shows the solar or slightly undersolar abundances of all elements. CNO abundances are close to solar values. The abundance pattern of this component resembles those of {lambda} Boo type stars. The abundances of light elements, except oxygen, in the atmosphere of the secondary component are practically solar. The abundances of barium and two detected lanthanides are close to the solar values; the overabundance of oxygen is 0.9 dex. The abundances of two components are evidently different. The comparison of relative abundances with the condensation temperatures and second ionization potentials of the elements confirms the difference in abundance patterns and allows discussion of the different accretion scenarios for two components of this binary system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Exact restoration of Galilei invariance in density functional calculations with quantum Monte Carlo

We investigate some aspects of the connection between mean-field and ab-initio calculations for any-nucleon systems employing the Gogny effective interaction. In particular, we present variational Monte Carlo calculations of 4 He and 16 O, for which we extended the formalism of the linear method to the case of a density-dependent Hamiltonian. Monte Carlo calculations using an uncorrelated basis reduce to Hartree-Fock ones, but Galilean invariance can be preserved, contrary to the usual treatment. An analysis of the results obtained with the Gogny force when used in conjunction with correlated wave functions has also been performed. Here, the calculations show the collapse of the deuteron, leading to a set of unphysical predictions for the structure of heavier nuclei. This behavior remarks the different role of the Gogny effective interaction as compared to bare interactions typically used in fully microscopic calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Cosmology at high redshift — a probe of fundamental physics

An observational program focused on the high redshift (2<z<6) Universe has the opportunity to dramatically improve over upcoming LSS and CMB surveys on measurements of both the standard cosmological model and its extensions. Using a Fisher matrix formalism that builds upon recent advances in Lagrangian perturbation theory, we forecast constraints for future spectroscopic and 21-cm surveys on the standard cosmological model, curvature, neutrino mass, relativistic species, primordial features, primordial non-Gaussianity, dynamical dark energy, and gravitational slip. We compare these constraints with those achievable by current or near-future surveys such as DESI and Euclid, all under the same forecasting formalism, and compare our formalism with traditional linear methods. Here, our Python code FishLSS — used to calculate the Fisher information of the full shape power spectrum, CMB lensing, the cross-correlation of CMB lensing with galaxies, and combinations thereof — is publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Fast, differentiable, and extensible big bang nucleosynthesis package

Here, we introduce light isotope nucleosynthesis with JAX (LINX), a new differentiable public big bang nucleosynthesis code designed for fast parameter estimation. By leveraging JAX, LINX achieves both speed and differentiability, enabling the use of Bayesian inference, including gradient-based methods. We discuss the formalism used in LINX for rapid primordial elemental abundance predictions and give examples of how LINX can be used. When combined with differentiable cosmic microwave background power spectrum emulators, LINX can be used for joint cosmic microwave background and big bang nucleosynthesis analyses without requiring extensive computational resources, including on personal hardware.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Ancilla-driven quantum computation for qudits and continuous variables

Although qubits are the leading candidate for the basic elements in a quantum computer, there are also a range of reasons to consider using higher-dimensional qudits or quantum continuous variables (QCVs). In this paper, we use a general “quantum variable” formalism to propose a method of quantum computation in which ancillas are used to mediate gates on a well-isolated “quantum memory” register and which may be applied to the setting of qubits, qudits (for d>2), or QCVs. More specifically, we present a model in which universal quantum computation may be implemented on a register using only repeated applications of a single fixed two-body ancilla-register interaction gate, ancillas prepared in a single state, and local measurements of these ancillas. In order to maintain determinism in the computation, adaptive measurements via a classical feed forward of measurement outcomes are used, with the method similar to that in measurement-based quantum computation (MBQC). We show that our model has the same hybrid quantum-classical processing advantages as MBQC, including the power to implement any Clifford circuit in essentially one layer of quantum computation. In some physical settings, high-quality measurements of the ancillas may be highly challenging or not possible, and hence we also present a globally unitary model which replaces the need for measurements of the ancillas with the requirement for ancillas to be prepared in states from a fixed orthonormal basis. In conclusion, we discuss settings in which these models may be of practical interest.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A combined experimental and computational thermodynamic investigation of the U-Th-O system

Here, the thermodynamics of the U–Th–O system have been assessed using the Calphad method. The compound energy formalism (CEF) and a partially ionic two-sublattice liquid model (TSLM) were used for the fluorite U 1–y Th y O 2±x , γ-(U,Th) 4 O 9 , and the U–Th–O melt. The O 2 activity of fluorite U 1–y Th y O 2±x with temperature and composition was determined by thermogravimetric analysis. Thermodynamic studies for the Th–O binary and U–Th–O ternary available in the open literature were critically reviewed. A self-consistent data set was selected and compiled with the equilibrium oxygen pressures determined by thermogravimetry in order to optimize the adjustable parameters of models selected to represent the phases in the Th–O and U–Th–O systems.

36 MATERIALS SCIENCE↗
DOE OSTI2012

On charged particle equilibrium violation in external photon fields

Purpose: In a recent paper by Bouchard et al.[Med. Phys. 36(10), 4654-4663 (2009)], a theoretical model of quality correction factors for idealistic so-called plan-class specific reference (PCSR) fields was proposed. The reasoning was founded on the definition of PCSR fields made earlier by Alfonso et al.[Med. Phys. 35(11), 5179-5186 (2008)], requiring the beam to achieve charged particle equilibrium (CPE), in a time-averaged sense, in the reference medium. The relation obtained by Bouchard et al. was derived using Fano's theorem (1954) which states that if CPE is established in a given medium, the dose is independent of point-to-point density variations. A potential misconception on the achievability of the condition required by Fano (1954) might be responsible for false practical conclusions, both in the definition of PCSR fields as well as the theoretical model of quality correction factor. Methods: In this paper, the practical achievability of CPE in external beams is treated in detail. The fact that this condition is not achievable in single or composite deliveries is illustrated by an intuitive method and is also formally demonstrated. Conclusions: Fano's theorem is not applicable in external beam radiation dosimetry without (virtually) removing attenuation effects, and therefore, the relation conditionally defined by Bouchard et al. (2009) cannot be valid in practice. A definition of PCSR fields in the recent formalism for nonstandard beams proposed by Alfonso et al. (2008) should be modified, revising the criterion of CPE condition. The authors propose reconsidering the terminology used to describe standard and nonstandard beams. The authors argue that quality correction factors of intensity modulated radiation therapy PCSR fields (i.e., k{sub Q{sub p{sub c{sub s{sub r,Q}{sup f{sub p}{sub c}{sub s}{sub r},f{sub r}{sub e}{sub f}}}}}}) could be unity under ideal conditions, but it is concluded that further investigation is necessary to confirm that hypothesis.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

On the Enthalpy and Entropy of Point Defect Formation in Crystals

A standard way to determine the formation enthalpy H and entropy S of point defect formation in crystals consists in the application of the Arrhenius equation for the defect concentration. In this work, we show that a formal use of this method actually gives the effective (apparent) values of these quantities, which appear to be significantly overestimated. The underlying physical reason lies in temperature-dependent formation enthalpy of the defects, which is controlled by temperature dependence of the elastic moduli. We present an evaluation of the “true” H- and S-values for aluminum, which are derived on the basis of experimental data by taking into account temperature dependence of the formation enthalpy related to temperature dependence of the elastic moduli. The knowledge of the “true” activation parameters is needed for a correct calculation of the defect concentration constituting thus an issue of major importance for different fundamental and application issues of condensed matter physics and chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Ultrabroadband infrared near-field spectroscopy and imaging of local resonators in percolative gold films

Percolation processes are ubiquitous in nature and are responsible for many critical phenomena such as first-order phase transitions and infectious epidemic networks. The optical properties of a percolative medium can generally be captured by the effective medium approximation (EMA) when the degree of percolation and the properties of the constituent materials are properly addressed. However, the important local collective responses of nanoclusters in the deep subwavelength regime are often only phenomenologically addressed in the standard EMA formalism. Additionally, a comprehensive method that measures local light–matter interactions and registers how the local responses influence global optical properties has yet to be established on a firm basis. In this paper, we use infrared nanoimaging/spectroscopy to investigate percolative gold films in the vicinity of the critical percolation threshold. We demonstrate experimentally and theoretically that the near-field spectra yield quantitative information of the characteristic length scale of the local gold clusters and their relative oscillator strengths. As a result, EMA analysis can be augmented with near-field nano-spectroscopy to yield better predictability of the far-field reflection spectrum at the corresponding spectral range.

36 MATERIALS SCIENCE↗