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DOE OSTI2024

Fast and accurate algorithm for calculating long-baseline neutrino oscillation probabilities with matter effects

Neutrino oscillation experiments will be entering the precision era in the next decade with the advent of high statistics experiments like DUNE, HK, and JUNO. Correctly estimating the confidence intervals from data for the oscillation parameters requires very large Monte Carlo datasets involving calculating the oscillation probabilities in matter many, many times. In this paper, we leverage past work to present a new, fast, precise technique for calculating neutrino oscillation probabilities in matter optimized for long-baseline neutrino oscillations in the Earth’s crust including both accelerator and reactor experiments. For ease of use by theorists and experimentalists, we provide fast ++ and codes . Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Average-atom calculations of bound-free and free-free cross sections in dense plasmas

Cross sections for photo-induced bound-free and free-free transitions in plasmas are evaluated in the average-atom approximation and applied to determine opacities of dense plasmas of light elements. Parameters characterizing the plasmas (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) are obtained from the average-atom model. Lowest-order calculations of the free-free cross sections, which diverge in the low-frequency limit, are regularized by accounting for the finite electron-ion relaxation time. The resulting analysis provides the basis for average-atom studies of plasma opacities. Such studies are presented for dense lithium, beryllium, boron, and carbon. Applications are given to Rosseland mean opacities of dense hydrogen and deuterium plasmas and to comparisons of free-free to bound-free opacities in shock-compressed plasmas. Average-atom cross section and opacity calculations are extended to plasmas consisting of more than one ionic species, boron nitride, polystyrene, and a composite H, He, C plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Numerical calculation of the particle–fluid–particle stress in random arrays of fixed particles

Based on the nearest particle statistics [Zhang, J. Fluid Mech. 910, A16 (2021)], the phase interaction force in a multiphase flow is decomposed into a particle–mean-field force and the divergence of the particle–fluid–particle (PFP) stress. The PFP stress is proportional to the correlation product of the distance from a particle to its nearest neighbor and the force on the particle conditionally averaged on the nearest-neighbor location. In this work, a functional form of the stress is obtained corrected to the first order of the ratio between the interparticle distance and the macroscopic length scale of the flow. Particle-resolved numerical simulations are used to calculate the PFP stress in random arrays of fixed particles and to explore the physics represented by the stress. The numerical results show that the PFP stress is attractive along the direction of the flow and is repulsive in the directions perpendicular to the flow. In the flow regime simulated, this PFP stress can be considered as a macroscopic representation of the drafting–kissing–tumbling mechanism. Finally, the Reynolds stress for the fluid phase is also calculated and compared with the PFP stress.

42 ENGINEERING↗

DOE OSTI2020

First-Principles Calculation of Electroweak Box Diagrams from Lattice QCD

We present the first realistic lattice QCD calculation of the $γ W$-box diagrams relevant for beta decays. The nonperturbative low-momentum integral of the $γ W$ loop is calculated using a lattice QCD simulation, complemented by the perturbative QCD result at high momenta. Using the pion semileptonic decay as an example, we demonstrate the feasibility of the method. By using domain wall fermions at the physical pion mass with multiple lattice spacings and volumes, we obtain the axial γ W -box correction to the semileptonic pion decay, $\square$$\frac{VA}{γW}|_π$ = 2.830 (11) stat (26 )syst × 10 –3 , with the total uncertainty controlled at the level of ~1% . This study sheds light on the first-principles computation of the $γ W$-box correction to the neutron decay, which plays a decisive role in the determination of $|V_ud|$ .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Phonon-Assisted Ballistic Current from First-Principles Calculations

The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which originates from asymmetric carrier generation due to scattering processes, also constitutes an important contribution to the overall kinetic model of the BPVE. In this Letter, we use a perturbative approach to derive a formula for the ballistic current resulting from the intrinsic electron-phonon scattering in a form amenable to first-principles calculation. We then implement the theory and calculate the ballistic current of the prototypical BPVE material BaTiO 3 using quantum-mechanical density functional theory. The magnitude of the ballistic current is comparable to that of the shift current, and the total spectrum (shift plus ballistic) agrees well with the experimentally measured photocurrents. Furthermore, we show that the ballistic current is sensitive to structural change, which could benefit future photovoltaic materials design.

14 SOLAR ENERGY↗

DOE OSTI2021

Normalizing Flows for Microscopic Many-Body Calculations: An Application to the Nuclear Equation of State

We report that normalizing flows are a class of machine learning models used to construct a complex distribution through a bijective mapping of a simple base distribution. We demonstrate that normalizing flows are particularly well suited as a Monte Carlo integration framework for quantum many-body calculations that require the repeated evaluation of high-dimensional integrals across smoothly varying integrands and integration regions. As an example, we consider the finite-temperature nuclear equation of state. An important advantage of normalizing flows is the ability to build highly expressive models of the target integrand, which we demonstrate enables precise evaluations of the nuclear free energy and its derivatives. Furthermore, we show that a normalizing flow model trained on one target integrand can be used to efficiently calculate related integrals when the temperature, density, or nuclear force is varied. This work will support future efforts to build microscopic equations of state for numerical simulations of supernovae and neutron star mergers that employ state-of-the-art nuclear forces and many-body methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations

Here, we present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method is easy to implement without altering the GW code, converges rapidly with stochastic parameters, and treats systems of various dimensionality and screening response. Our calculations on a 5.75° twisted MoS 2 bilayer show how large-scale GW methods include geometry relaxations and electronic correlations on an equal basis in structurally nontrivial materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

LDA + $U_{sc}$ calculations of phase relations in FeO

Using the LDA + $U_{sc}$ method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. In this work, the Hubbard parameter $\textit{U}$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA + $U_{sc}$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating $\textit{B}$1 and $\textit{iB}$8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an $\textit{nB}$8 metallic state and a consistent $\textit{iB}$8 to $\textit{nB}$8 insulator to metal transition pressure.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations

Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Range-separated thermal hybrid exchange-correlation density functional for accurate band-gap calculations of warm dense matter

Here, in this study, we present a range-separated thermal hybrid exchange-correlation (XC) functional, termed RS-KDT0, which provides highly accurate band-gap predictions at elevated temperature while reducing the computational cost relative to thermal global hybrid functionals. At zero temperature, RS-KDT0 recovers the widely used ground-state range-separated hybrid functional HSE06. To assess its performance across temperature regimes, we conducted static calculations of electronic pressure, band gaps, and band structures. RS-KDT0 exhibits the same level of accuracy as HSE06 in the low-temperature regime and demonstrates improved agreement with finite-temperature GW calculations at elevated temperatures when compared to other thermal XC functionals such as the generalized gradient approximation (GGA)-level KDT16 and the global hybrid KDT0.

density functional theory↗

DOE OSTI2025

Electromagnetic radii of light nuclei from variational Monte Carlo calculations

We present variational Monte Carlo calculations of charge and magnetic radii in 𝐴 ≤ 10 nuclei. The calculations are based on the Norfolk two- and three-nucleon interactions, and associated one- and two-nucleon electromagnetic charge and current operators derived up to next-to-next-to-next-to-leading order in the chiral expansion. The charge and magnetic radii are extracted from the respective form factors. We find that the charge radii are within 5% of the experimental values for the nuclei considered. For the magnetic radii, a comparison is available only with 3 H and 3 ⁢He electron scattering data that are affected by large error bars. We hope that our predictions foster an interest in precisely measuring magnetic radii of heavier systems.

lepton induced nuclear reactions↗

DOE OSTI2025

Connecting relativistic density functional theory to microscopic calculations

The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For global nuclear calculations, density functional theories (DFTs) have been developed to reduce the complexity and computational cost required in describing nuclear systems. However, DFT often makes approximations and assumptions about terms included in the functional, which may introduce systematic uncertainties compared to microscopic calculations using EFTs. In this work, we investigate possible avenues of improving nuclear DFT using nonlinear relativistic mean-field (RMF) theory. We explore the impact of RMF model extensions by fitting the nonlinear RMF model to predictions of nuclear matter and selected closed-shell nuclei using four successful chiral EFT Hamiltonians. We find that these model extensions are impactful and important in capturing the physics present within chiral Hamiltonians, particularly for charge radii and neutron skins of closed-shell nuclei. However, there are additional effects that are not captured within the RMF model, particularly within the isoscalar sector of RMF theory. Additional model extensions and the reliability of the nonlinear RMF model are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Hybrid Functional Calculations for Antimony Doping in CdTe

CdTe-based solar cells are leading thin-film photovoltaic technology, with efficiencies over 22%, but still much lower than the theoretical maximum of 29%. Further improvements will rely on increasing the open-circuit voltage Voc, which, in turn, depends on carrier density and lifetime. Using hybrid density functional calculations, we investigate Sb doping of CdTe, focusing on its limitation as shallow acceptor and the formation of compensating AX center. Paying special attention to supercell size and effects of spin-orbit coupling, we predict an ionization energy of 116 meV in the dilute limit, much closer to recent experimental value of 103 meV from temperature-dependent Hall measurements in bulk single crystals, and in contrast to much larger values from previous calculations. We also find that the Sb-related AX centers are not major compensation centers in Sb-doped CdTe.

14 SOLAR ENERGY↗

DOE OSTI2022

COMPASS-U Global Heat Balance Calculations

COMPASS-U is a medium size, high magnetic field experimental tokamak (R = 0.9 m, B t = 5 T, and I p = 2 MA), built at the Institute of Plasma Physics, Czech Academy of Sciences (IPP-CAS). This global heat balance calculation for COMPASS-U was done at Princeton Plasma Physics Laboratory (PPPL). Based on our previous experience of building global thermal model for National Spherical Torus Experiment-Upgrade (NSTX-U) at PPPL, this 2-D global thermal model geometry represents a typical cross section of COMPASS-U machine. The model includes thermal radiation, conduction, and convection among components and also between the machine and outer environment. Helium gas heating/cooling was modeled with fluid element and surface element. This model was used to calculate component temperatures and heat distribution during heat up, cryogenic cool down, normal operation, and fault operation scenarios. Definition of 14 main thermal scenarios was provided by IPP-CAS. First nine are normal operation scenarios. Scenarios #10–#14 are fault scenarios. Results of thermal scenario #5 will be given and discussed in this article, including peak temperatures, temperature ratcheting, energy distribution, and required cooling power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

New calculations for photosynthesis measurement systems: what’s the impact for physiologists and modelers?

Measurement of carbon dioxide (CO 2 ) and water vapor (H 2 O) exchanged by leaves has been tremendously important for advancing understanding of plant physiology. Typically, photosynthesis measurement systems estimate the concentration of CO 2 and H 2 O in air that has passed over a leaf inside a leaf chamber. Together with additional information such as flow rate, leaf area, and measurement of environmental variables, the calculations of von Caemmerer & Farquhar (1981), hereafter vCF1981, are used to estimate CO 2 and H 2 O fluxes between the leaf and atmosphere. Furthermore, the combination of the vCF1981 calculations and photosynthesis measurement systems has enabled significant advances in the understanding and model representation of leaf-level photosynthesis and respiration.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Development of a multiphase equation of state for gallium with experiments and ab initio free-energy calculations

Here, we present a five-phase equation of state (EOS) for elemental gallium (Ga) that is developed using both experimental data and new theoretical predictions. Four experimentally observed solid phases (Ga-I, Ga-II, Ga-III, and Ga-IV) and one liquid phase are included. To improve our understanding of the thermal behavior of Ga and its phase boundaries under compression, we have performed ab initio density functional theory (DFT) free-energy calculations for the Ga-III and liquid phases, which enables us to determine the melt temperature to be 2214 ± 100 K at 110 GPa, extending significantly beyond the existing experimental melt data, which are limited to 25 GPa. In order to best describe the electron-thermal contribution, which dominates the liquid free energy at high temperatures, we have carried out averaged-atom-in-jellium DFT calculations to cover the entire temperature and density range of the EOS. The resulting multiphase Ga EOS is able to accurately reproduce a diverse variety of data, including known phase boundaries, the principal Hugoniot, low-pressure liquid isobars, and diamond-anvil-cell isotherm measurements at high pressures. It agrees more closely with key experimentally measured properties than other Ga EOS models targeted for high-pressure applications.

Wu, Christine J. [Lawrence Livermore National Labo↗

DOE OSTI2020

Calculated fission-fragment mass yields and average total kinetic energies of heavy and superheavy nuclei

Fission-fragment mass and total-kinetic-energy (TKE) distributions following fission of even-even nuclides in the region $74 \le Z \le 126$ and $92 \le N \le 230$ , comprising 896 nuclides have been calculated using the Brownian shape-motion method. The emphasis is the region of superheavy nuclei. To show compatibility with earlier results the calculations are extended to include earlier studied regions. An island of asymmetric fission is obtained in the superheavy region, $106\le Z\le 114$ and $162\le N\le 176$ , where the heavy fragment is found to be close to $^{208}$ Pb and the light fragment adjusts accordingly. Most experimentally observed $\alpha $ -decay chains of superheavy nuclei with $Z > 113 $ terminate by spontaneous fission in our predicted region of asymmetric fission. In these cases, the pronounced large asymmetry is accompanied by a low TKE value compatible with measurements.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Faster spectral density calculation using energy moments

Abstract Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate the recently proposed Gaussian Integral Transform technique in terms of Fourier moments of the system Hamiltonian which can be computed efficiently on a quantum computer. One of the main advantages of this framework is that it allows for an important reduction of the computational cost by exploiting previous knowledge about the energy moments of the spectral density. For a simple model of medium mass nucleus like $$^{40}$$ 40 Ca and target energy resolution of 1 MeV we find an expected speed-up of $$\approx 125$$ ≈ 125 times for the calculation of the giant dipole response and of $$\approx 50$$ ≈ 50 times for the simulation of quasi-elastic electron scattering at typical momentum transfers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗