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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

𝐹 𝐾 ⁡/𝐹 𝜋 from Möbius domain-wall fermions solved on gradient-flowed HISQ ensembles

We report the results of a lattice quantum chromodynamics calculation of 𝐹 𝐾 ⁡/𝐹 𝜋 using Möbius domain-wall fermions computed on gradient-flowed 𝑁 𝑓 =2 +1 +1 highly improved staggered quark (HISQ) ensembles. The calculation is performed with five values of the pion mass ranging from 130 ≲ 𝑚 𝜋 ≲ 400 MeV , four lattice spacings of 𝑎 ∼ 0.15, 0.12, 0.09 and 0.06 fm and multiple values of the lattice volume. The interpolation/extrapolation to the physical pion and kaon mass point, the continuum, and infinite volume limits are performed with a variety of different extrapolation functions utilizing both the relevant mixed-action effective field theory expressions as well as discretization-enhanced continuum chiral perturbation theory formulas. We find that the 𝑎 ∼ 0.06 fm ensemble is helpful, but not necessary to achieve a subpercent determination of 𝐹 𝐾 ⁡/𝐹 𝜋 . We also include an estimate of the strong isospin breaking corrections and arrive at a final result of 𝐹 $\hat{K}$ + ⁡ /𝐹 $\hat{𝜋}$ + = 1.1942⁢(45) with all sources of statistical and systematic uncertainty included. This is consistent with the Flavour Lattice Averaging Group average value, providing an important benchmark for our lattice action. Combining our result with experimental measurements of the pion and kaon leptonic decays leads to a determination of |𝑉 𝑢⁢𝑠 |/|𝑉 𝑢⁢𝑑 | = 0.2311⁢(10).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Parton distributions from boosted fields in the Coulomb gauge

We propose a new method to calculate parton distribution functions (PDFs) from lattice correlations of boosted quarks and gluons in the Coulomb gauge. Compared to the widely used gauge-invariant Wilson-line operators, these correlations greatly simplify the renormalization thanks to the absence of linear power divergence. Additionally, they enable access to larger off-axis momenta under preserved 3D rotational symmetry, as well as enhanced long-range precision that facilitates the Fourier transform. We verify the factorization formula that relates this new observable to the quark PDF at one-loop order in perturbation theory. Moreover, through a lattice calculation of the pion valence quark PDF, we demonstrate the aforementioned advantage and features of the Coulomb gauge correlation and show that it yields consistent results with the gauge-invariant method. This opens the door to a more efficient way to calculate parton physics on the lattice.

Baryons↗
DOE OSTI2021

T$ \overline{T} $ deformation in SCFTs and integrable supersymmetric theories

We calculate the \( \mathcal{S} \) -multiplets for two-dimensional Euclidean \( \mathcal{N} \) = (0 , 2) and \( \mathcal{N} \) = (2 , 2) superconformal field theories under the T \( \overline{T} \) deformation at leading order of perturbation theory in the deformation coupling. Then, from these \( \mathcal{N} \) = (0 , 2) deformed multiplets, we calculate two- and three-point correlators. We show the \( \mathcal{N} \) = (0 , 2) chiral ring’s elements do not flow under the T \( \overline{T} \) deformation. Specializing to integrable supersymmetric seed theories, such as \( \mathcal{N} \) = (2 , 2) Landau-Ginzburg models, we use the thermodynamic Bethe ansatz to study the S-matrices and ground state energies. From both an S-matrix perspective and Melzer’s folding prescription, we show that the deformed ground state energy obeys the inviscid Burgers’ equation. Finally, we show that several indices independent of D -term perturbations including the Witten index, Cecotti-Fendley-Intriligator-Vafa index and elliptic genus do not flow under the T \( \overline{T} \) deformation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

Efficient and accurate computation of molecular Auger electron spectra for larger systems is limited by the rapid increase in the number of doubly ionized final states as the system size grows. Here, in this work, we benchmark the application of multiconfiguration pair-density functional theory with a restricted active space (RAS) reference wave function for computing the carbon K-edge decay spectra of 20 organic molecules. Decay rates are computed within the one-center approximation. We evaluate the performance of different basis sets and on-top functionals and find that multiconfiguration pair-density functional theory achieves accuracy comparable to RAS followed by second-order perturbation theory, but at significantly lower computational cost.

Fouda, Adam E. A. [Argonne National Laboratory (AN↗
DOE OSTI2026

Redox Potentials for Hydrogen Species in Acetonitrile and Tetrahydrofuran

The properties of the fundamental hydrogen species, proton (H+), hydrogen atom (H•), and hydride anion (H-) are critical to a vast range of chemical processes, yet their thermodynamic properties in nonaqueous solvents are not well established. A hybrid supermolecule-continuum approach is used to predict the Gibbs free energies of solvation (?G°solv) and standard redox potentials (E°) for the 2H+/H2 and H•/H- couples in acetonitrile (MeCN) and tetrahydrofuran (THF) following the approach previously used for water. Gas phase geometry optimizations were done using density functional theory (DFT) with the ?B97XD functional, Møller-Plesset second-order perturbation theory (MP2) with augmented correlation-consistent basis sets and composite-correlated molecular orbital theory (G3MP2 and G3MP2B3). Additional single point calculations in gas phase were performed for H- affinity for MeCN and THF at the coupled cluster CCSD(T) level using MP2 geometries. Solvation was included using the self-consistent reaction field SMD model. For H+, the ?G°solv values are predicted to be -252.2 kcal/mol in MeCN and -261.0 kcal/mol in THF. The redox potentials for the 2H+/H2 couple are +0.49 V in MeCN and +0.11 V in THF relative to the aqueous SHE, consistent with the available experimental data. The ?G°solv for H- is predicted to be -80 kcal/mol in MeCN and -68 in THF, and for H•, ?G°solv is predicted to be -1.3 kcal/mol in THF and -2.0 kcal/mol in MeCN. These solvation energies yield respective calculated redox potentials for the H•/H- couple of -0.14 V in MeCN and -0.68 V in THF relative to the aqueous SHE. H2 solvation is slightly exergonic in MeCN (-3.3 kcal/mol) and near thermoneutral in THF (+1.3 kcal/mol). The pKa(H2) is predicted to be 45.4 in MeCN and 47.8 in THF. The proton-coupled electron transfer (PCET) accounting term CG was evaluated giving values on the ferrocene scale within approximately 2 kcal/mol of literature in both solvents. These results provide benchmarks for hydrogen redox chemistry in MeCN and THF and improve consistency across E°, ?G°solv, pKa, and CG. These results provide benchmarks for hydrogen redox chemistry in nonaqueous media challenging previous estimates based on indirect extrapolations and assumptions.

Duda, Damian P.↗
DOE OSTI2025

Lattice QCD Calculation of the Subtraction Function in Forward Compton Amplitude

The subtraction function plays a pivotal role in calculations involving the forward Compton amplitude, which is crucial for predicting the Lamb shift in muonic atoms, as well as the proton-neutron mass difference. In this Letter, we present a lattice QCD calculation of the subtraction function using two domain wall fermion gauge ensembles near the physical pion mass. We utilize a recently proposed subtraction point, demonstrating its advantage in mitigating statistical and systematic uncertainties by eliminating the need for ground-state subtraction. Our results reveal significant contributions from N⁢π intermediate states to the subtraction function. Incorporating these contributions, we compute the proton, neutron, and nucleon isovector subtraction functions at photon momentum transfer Q 2 ϵ[0,2] GeV 2 . For the proton subtraction function, we compare our lattice results with chiral perturbation theory prediction at low Q 2 and with the results from the perturbative operator-product expansion at high Q 2 . Finally, using these subtraction functions as input, we determine their contribution to two-photon exchange effects in the Lamb shift and isovector nucleon electromagnetic self-energy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Black Holes and Other Clues to the Quantum Structure of Gravity

Bringing gravity into a quantum-mechanical framework is likely the most profound remaining problem in fundamental physics. The “unitarity crisis” for black hole evolution appears to be a key facet of this problem, whose resolution will provide important clues. Investigating this raises the important structural question of how to think about subsystems and localization of information in quantum gravity. Paralleling field theory, the answer to this is expected to be an important ingredient in the mathematical structure of the theory. Perturbative gravity results indicate a structure different from that of quantum field theory, but suggest an avenue to defining subsystems. If black holes do behave similarly to familiar subsystems, unitarity demands new interactions that transfer entanglement from them. Such interactions can be parameterized in an effective approach, without directly addressing the question of the fundamental dynamics, whether that is associated with quantum spacetime, wormholes, or something else. Since such interactions need to extend outside the horizon, that raises the question of whether they can be constrained, or might be observed, by new electromagnetic or gravitational wave observations of strong gravity regions. This note overviews and provides connections between these developments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Proton pairing in neutron stars from chiral effective field theory

Here, we study the 1 S 0 proton pairing gap in beta-equilibrated neutron star matter within the framework of chiral effective field theory. We focus on the role of three-body forces, which strongly modify the effective proton-proton spin-singlet interaction in dense matter. We find that three-body forces generically reduce both the size of the pairing gap and the maximum density at which proton pairing may occur. The pairing gap is computed within BCS theory using a single-particle dispersion relation calculated up to second order in perturbation theory. Model uncertainties are estimated by varying the nuclear potential (its order in the chiral expansion and high-momentum cutoff) and the choice of single-particle spectrum in the gap equation. We find that a second-order perturbative treatment of the single-particle spectrum suppresses the proton 1 S 0 pairing gap relative to the use of a free spectrum. We estimate the critical temperature for the onset of proton superconductivity to be T c = (3:2–5:1) 10 9 K, which is consistent with previous theoretical results in the literature and marginally within the range deduced from a recent Bayesian analysis of neutron star cooling observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Testing the scalar weak gravity conjecture in no-scale supergravity

We explore possible extensions of the Weak Gravity Conjecture (WGC) to scalar field theories. To avoid charged black hole remnants, the WGC requires the existence of a particle with a mass m ≤ gqM P , with charge q and U(1) gauge coupling g, allowing the decay to shed the black hole charge. Although there is no obvious problem that arises in the absence of a U(1) charge, it has been postulated that gravity must remain the weakest force even when extended to scalar interactions. Quantifying this conjecture may be done by comparing scalar and gravitational amplitudes, or as we advocate here by comparing scattering cross sections. In theories with non-trivial field space geometries, by working out examples with perturbation theory around arbitrary field values and performing tadpole resummations, we argue that the conjecture must be applied only at extrema of the scalar potential (when expressed in locally canonical coordinates). We consider several toy models in the context of no-scale supergravity and also consider examples of inflationary models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstractions by $CH_3\dot{O}$ radical

H-atom abstraction by methoxy radical ($CH_3\dot{O}$) plays an important role in capturing the kinetics of reactions between gasoline components and alcohols. This study focuses on determining the reaction rates and thermodynamic properties of methoxy radical reactions with five gasoline fuel components: n-heptane, iso-octane, 1-hexene, cyclopentane and toluene. Electronic structure calculations were per-formed for all the stationary points with M06-2X/6 -311 ++ g(d,p) method. G3 composite method with atomization method is used for determining Δ f H 0 of all the closed shell and radical species, using which the necessary thermodynamic data of all the species was determined. Coupled cluster theory QCISD(T)/cc-pVXZ (where X = D and T) and Møller-Plesset perturbation theory MP2/cc-pVXZ (where X = D, T and Q) were used to calculate single point energies. Subsequently, rate constants for all hydrogen atom ab-straction channels have been performed using conventional transition state theory with unsymmetric tunneling corrections. A systematic comparison of rates for abstraction from different sites within the same species and same site from different species is done in order to get insights into this reaction class. Here, the computed thermodynamic properties and rate constants were incorporated into a recent gasoline mechanism to investigate the impact of the calculations performed in this work. A shift in predicted NTC (negative temperature coefficient) behavior and significant reduction in model reactivity is observed upon incorporating the rates calculated herein.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Dissipation Pathways in a Photosynthetic Complex

Determining how energy flows within and between molecules is crucial for understanding chemical reactions, material properties, and even vital processes such as photosynthesis. While the general principles of energy transfer are well established, elucidating the specific molecular pathways by which energy is funneled remains challenging, as it requires tracking energy flow in complex molecular environments. Here, we demonstrate how photon excitation energy is partially dissipated in the light-harvesting Fenna–Matthews–Olson (FMO) complex, mediating the excitation energy transfer from light-harvesting chlorosomes to the photosynthetic reaction center in green sulfur bacteria. Specifically, we isolate the contribution of the protein and specific vibrational modes of the pigment molecules to the energy dynamics. For this, we introduce an efficient computational implementation of a recently proposed theory of dissipation pathways for open quantum systems, based on second-order perturbation theory in the electronic couplings. Using it and a state-of-the-art FMO model with highly structured and chromophore-specific spectral densities, we demonstrate that energy dissipation is dominated by low-frequency modes (<800 cm –1 ) as their energy range is near-resonance with the energy gaps between electronic states of the pigments. We identify the most important modes for dissipation to be in-plane breathing modes (∼200 cm –1 ) of the bacteriochlorophylls in the complex. Conversely, far-detuned intramolecular vibrations with higher frequencies (>800 cm –1 ) play no role in dissipation. Interestingly, the FMO complex first needs to borrow energy from the environment to release excess photonic energy, indicating that the energy exchange between the system and thermal environment is not strictly unidirectional in time but involves a transient thermally activated step. Beyond their fundamental value, these insights can guide the development of artificial light-harvesting devices and, more broadly, engineer environments for chemical and quantum control tasks.

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

Calculations of anisotropic magnetic properties using spin-orbit energy variations

We analyze several methods of obtaining the accurate relativistic total energy (TE) variations using traditional perturbation theories (PTs) and proposed coupling constant integration (CCI) methods. For this purpose, we perform benchmark calculations within the density functional theory taking the spin-orbit coupling (SOC) and its derivative as a perturbation. The TE change due to SOC addition obtained from both PTs and CCI is shown to reach the accuracy of fully self-consistent TE calculations. Similar accuracy is also obtained even for the magnetocrystalline anisotropy energy (MAE). The real advantage of the proposed methods is to use PTs and CCI methods in those electronic structure methods where accurate total energies currently cannot be obtained with required accuracy. Correspondingly, we demonstrate the applicability of suggested methods for calculations of MAE in different magnetic materials using a dynamic mean-field method. All suggested PTs and CCI methods also provide convenient site, orbital, and spin decompositions of the TE variation, creating a powerful way to analyze microscopic physics in strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strong coupling in (2+1+1)-flavor QCD

The strong coupling $\alpha_\mathrm{s}$ can be obtained from the static energy as shown in previous lattices studies. For short distances, the static energy can be calculated both on the lattice with the use of Wilson line correlators, and with the perturbation theory up to three loop accuracy with leading ultrasoft log resummation. Comparing the perturbative expression and lattice data allows for precise determination of $\alpha_\mathrm{s}(m_Z)$. We will present preliminary results for the determination of $\alpha_\mathrm{s} {(M_Z)}$ in (2+1+1)-flavor QCD using the configurations made available by the MILC-collaboration with smallest lattice spacing reaching 0.0321~fm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory

Diamond defects are among the most promising qubits. Modeling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density functional embedding theory (capped-DFET) with the multiconfigurational n-electron valence second-order perturbation theory to characterize the electronic excitation energies for different spin manifolds of the well-characterized negatively charged substitutional N defect adjacent to a vacancy (V C ) in diamond (N C V C − ). We successfully reproduce vertical excitation energies for both triplet and singlet states of N C V C − with errors < 0.1 eV. Unlike other embedding methods, capped-DFET exhibits robust predictions that are approximately independent of the embedded cluster size: it only requires a cluster to contain the defect atoms and their nearest neighbors (as small as a 40-atom capped cluster). Furthermore, our method is free from slowly converging Coulomb interactions between charged defects, and thus also only weakly dependent on supercell size.

Chemistry↗
DOE OSTI2021

QCD beyond diagrams

Quantum chromodynamics (QCD), the theory of the strong interactions, involves quarks interacting with non-Abelian gluon fields. This theory has many features that are difficult to impossible to see in conventional diagrammatic perturbation theory. This includes quark confinement, mass generation and chiral symmetry breaking. This paper is a colloquium level overview of the framework for understanding how these effects come about.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Loop amplitudes monodromy relations and color-kinematics duality

Color-kinematics duality is a remarkable conjectured property of gauge theory which, together with double copy, is at the heart of a wealth of new developments in scattering amplitudes. So far, its validity has been verified in most cases only empirically, with limited ab initio understanding beyond tree-level. In this paper we provide initial steps in a first-principle understanding of color-kinematics duality and double-copy at loop level, through a detailed analysis of the field-theory limit of the monodromy relations of string theory at one loop. In this limit, we dissect the type of Feynman graphs generated and the relations they obey. We find that graphs with contact-terms are unavoidable and are generated in the field theory limit of “bulk” contours which do not have a standard physical interpretation in string perturbation theory. We show how they are related to ambiguities in the definition of the loop momentum and that their role is precisely to cancel those ambiguities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Approximate solutions to the ab initio electronic structure problem have been a focus of theoretical and computational chemistry research for much of the past century, with the goal of predicting relevant energy differences to within “chemical accuracy” (1 kcal/mol). For small organic molecules, or in general, for weakly correlated main group chemistry, a hierarchy of single-reference wave function methods has been rigorously established, spanning perturbation theory and the coupled cluster (CC) formalism. For these systems, CC with singles, doubles, and perturbative triples is known to achieve chemical accuracy, albeit at O(N7) computational cost. In addition, a hierarchy of density functional approximations of increasing formal sophistication, known as Jacob’s ladder, has been shown to systematically reduce average errors over large datasets representing weakly correlated chemistry. However, the accuracy of such computational models is less clear in the increasingly important frontiers of chemical space including transition metals and f-block compounds, in which strong correlation can play an important role in reactivity. A stochastic method, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), has been shown to be capable of producing chemically accurate predictions even for challenging molecular systems beyond the main group, with relatively low O(N3 − N4) cost and near-perfect parallel efficiency. Herein, we present our perspectives on the past, present, and future of the ph-AFQMC method. We focus on its potential in transition metal quantum chemistry to be a highly accurate, systematically improvable method that can reliably probe strongly correlated systems in biology and chemical catalysis and provide reference thermochemical values (for future development of density functionals or interatomic potentials) when experiments are either noisy or absent. Finally, we discuss the present limitations of the method and where we expect near-term development to be most fruitful.

Chemistry↗
DOE OSTI2026

Simulation budgeting for hybrid effective field theories

In this work, we forecast the number of, and requirements on, N-body simulations needed to train hybrid effective field theory (HEFT) emulators for a range of use cases, using a hybrid of HMcode and perturbation theory as a surrogate model. Our accuracy goals, determined with careful consideration of statistical and systematic uncertainties, are 1% accurate in the high-likelihood range of cosmological parameters, and 2% accurate over a broader parameter space volume for k < 1 h Mpc -1 and z < 3. Focusing in part on the 8-parameter w 0 w a CDM+ m ν cosmological model, we find that < 225 simulations are required to meet our error goals over our wide parameter space, including models with rapidly evolving dark energy, given our simulation and emulator recommendations. For a more restricted parameter space volume, as few as 80 simulations are sufficient. We additionally present simulation forecasts for example use cases, and make the code used in our analyses publicly available. These results offer practical guidance for efficient emulator design and simulation budgeting in future cosmological analyses.

cosmological parameters from LSS↗