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DOE OSTI2024

Self-consistent quasiparticle G W and hybrid functional calculations for Al/InAs/Al heterojunctions: Band offset and spin-orbit coupling effects

The electronic structure of surfaces and interfaces plays a key role in the properties of quantum devices. Here, we study the electronic structure of realistic Al/InAs/Al heterojunctions using a combination of density functional theory with hybrid functionals and state-of-the-art quasiparticle G W (QSGW) calculations. We find a good agreement between QSGW calculations and hybrid functional calculations, which themselves compare favorably well with angle-resolved photoemission spectroscopy experiments. Our paper confirms the need for well-controlled quality of the interfaces to obtain the needed properties of InAs/Al heterojunctions. A detailed analysis of the effects of spin-orbit coupling on the spin splitting of the electronic states shows a linear scaling in k space, related to the two-dimensional nature of some interface states. The good agreement by QSGW and hybrid functional calculations opens the door towards trustable use of an effective approximation to QSGW for studying very large heterojunctions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2016

Tensor squeezed limits and the Higuchi bound

We point out that tensor consistency relations—i.e. the behavior of primordial correlation functions in the limit a tensor mode has a small momentum—are more universal than scalar consistency relations. They hold in the presence of multiple scalar fields and as long as anisotropies are diluted exponentially fast. When de Sitter isometries are approximately respected during inflation this is guaranteed by the Higuchi bound, which forbids the existence of light particles with spin: de Sitter space can support scalar hair but no curly hair. We discuss two indirect ways to look for the violation of tensor consistency relations in observations, as a signature of models in which inflation is not a strong isotropic attractor, such as solid inflation: (a) graviton exchange contribution to the scalar four-point function; (b) quadrupolar anisotropy of the scalar power spectrum due to super-horizon tensor modes. This anisotropy has a well-defined statistics which can be distinguished from cases in which the background has a privileged direction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Composition Dependence of the Flory–Huggins Interaction Parameters of Block Copolymer Electrolytes and the Isotaksis Point

The thermodynamics of block copolymer/salt mixtures were quantified through the application of Leibler’s random phase approximation to disordered small-angle X-ray scattering profiles. The experimental system is comprised of polystyrene-block-poly(ethylene oxide) (SEO) mixed with lithium bis(trifluoromethanesulfonyl)imide salt (LiTFSI), SEO/LiTFSI. The Flory–Huggins interaction parameter determined from scattering experiments, χ SC , was found to be a function of block copolymer composition, chain length, and temperature for both salt-free and salty systems. In the absence of salt, χ 0,SC is a linear function of (N$f_{EO}$) -1 ; in the presence of salt, a linear approximation is used to describe the effect of salt on χ eff,SC for a given copolymer composition and chain length. The theory of Sanchez was used to determine χ eff from χ eff,SC to predict the boundary between order and disorder as a function of chain length, block copolymer composition, salt concentration, and temperature. At fixed temperature (100 °C), N crit , the chain length of SEO at the order–disorder transition in SEO/LiTFSI mixtures, was predicted as a function of the volume fraction of the salt-containing poly(ethylene oxide)-rich microphase, $f_{EO,salt,}$ and salt concentration. At $f_{EO,salt,}$ > 0.27, the addition of salt stabilizes the ordered phase; at $f_{EO,salt,}$ < 0.27, the addition of salt stabilizes the disordered phase. We propose a simple theoretical model to predict the block copolymer composition at which phase behavior is independent of salt concentration ($f_{EO,salt,}$ = 0.27). Here, we refer to this composition as the “isotaksis point”.

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

Reliability of Open Public Electric Vehicle Direct Current Fast Chargers

The aim was to systematically evaluate the usability of all public electric vehicles (EV) direct current fast chargers (DCFC) in the San Francisco region. To achieve a rapid transition to EVs, a highly reliable and easy to use charging infrastructure is critical to building confidence among consumers. The functionality and usability of all 182 open, public DCFC charging stations with CCS connectors (combined charging system) in the 9 counties of the Bay Area were tested (655 electric vehicle service equipment (EVSE) ports). An EVSE was classified as functional if it charged an EV for 2 minutes. Overall, 73.3% of the 655 EVSEs were functional. The causes of the nonfunctioning EVSEs (23.5%) were blank or unresponsive screens or error messages; payment system failures; charge initiation failures; network failures; or broken connectors. In addition, the cable was too short to reach the EV inlet for 3.2% of the EVSEs. A random sampling of 10% of the EVSEs, approximately 8 days after the first evaluation, found no overall change in functionality. The level of functionality found with field testing conflicts with the 95–98% uptime reported by the EV service providers (EVSPs) who operate the EV charging stations. There is a need for precise and verifiable definitions of uptime, downtime, and excluded time, as applied to public EV chargers. In conclusion, the level of failure of the existing public EV DCFC charge infrastructure highlights the importance of improving the system design and maintenance to improve adoption of EVs.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

An Agile Design-to-Simulation Workflow Using a New Conforming Moving Least Squares Method

This report summarizes the accomplishments and challenges of a two year LDRD effort focused on improving design-to-simulation agility. The central bottleneck in most solid mechanics simulations is the process of taking CAD geometry and creating a discretization of suitable quality, i.e., the "meshing" effort. This report revisits meshfree methods and documents some key advancements that allow their use on problems with complex geometries, low quality meshes, nearly incompressible materials or that involve fracture. The resulting capability was demonstrated to be an effective part of an agile simulation process by enabling rapid discretization techniques without increasing the time to obtain a solution of a given accuracy. The first enhancement addressed boundary-related challenges associated with meshfree methods. When using point clouds and Euclidean metrics to construct approximation spaces, the boundary information is lost, which results in low accuracy solutions for non-convex geometries and mate rial interfaces. This also complicates the application of essential boundary conditions. The solution involved the development of conforming window functions which use graph and boundary information to directly incorporate boundaries into the approximation space.

42 ENGINEERING↗
DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Semi-inclusive deep-inelastic scattering in Wandzura-Wilczek-type approximation

We present the complete cross-section for the production of unpolarized hadrons in semi-inclusive deep-inelastic scattering up to power-suppressed ${\cal O}(1/Q^2)$ terms in the Wandzura--Wilczek-type approximation which consists in systematically assuming that $\bar{q}gq$--terms are much smaller than $\bar{q}q$--correlators. We compute all twist-2 and twist-3 structure functions and the corresponding asymmetries, and discuss the applicability of the Wandzura--Wilczek-type approximations on the basis of available data. We make predictions which can be tested by data from Jefferson Lab, COMPASS, HERMES, and the future Electron-Ion Collider. The results of this paper can be readily used for phenomenology and for event generators, and will help to improve our understanding of the TMD theory beyond leading twist.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Cluster spin glass correlations and dynamics in Zn 0.5⁢ Mn 0.5⁢ Te

Here, we present a combined magnetometry, muon spin-relaxation (𝜇⁢SR), and neutron-scattering study of the insulating spin glass Zn 0.5 ⁢Mn 0.5 ⁢Te, for which magnetic Mn 2+ and nonmagnetic Zn 2+ ions are randomly distributed on a face-centered cubic lattice. The magnetometry and 𝜇⁢SR results confirm a spin freezing transition around 𝑇 𝑓 ≈ 23 K, with the spin-fluctuation rate decreasing gradually and somewhat inhomogeneously through the sample volume as the temperature decreases toward 𝑇 𝑓 . Characteristic spin-correlation times well above 𝑇 𝑓 are on the order of 10 −10 s, much slower than typically observed in canonical spin glasses but in line with expectations for a cluster spin glass. Using magnetic pair distribution function (mPDF) analysis and reverse Monte Carlo (RMC) modeling of the magnetic diffuse neutron-scattering data, we show that the spin-glass ground state consists of clusters of spins exhibiting short-range-ordered type-III antiferromagnetic correlations with a locally ordered moment of 3.1⁢(1)⁢𝜇 B between nearest-neighbor spins. The type-III correlations decay exponentially as a function of spin separation distance with a correlation length of approximately 5 Å. The diffuse magnetic scattering and corresponding mPDF show no significant changes across 𝑇 𝑓 , indicating that the dynamically fluctuating short-range spin correlations in the paramagnetic state retain the same basic type-III configuration that characterizes the spin-glass state; the only change apparent from the neutron-scattering data is a gradual reduction of the correlation length and locally ordered moment with increasing temperature. Taken together, these results paint a unique and detailed picture of the local magnetic structure and dynamics in Zn 0.5 ⁢Mn 0.5⁢ Te and provide strong evidence that this material is best described as a cluster spin glass. In addition, this work showcases a statistical method for extracting diffuse scattering signals from neutron powder diffraction data, which we developed to facilitate the mPDF and RMC analysis of the neutron data. This method has the potential to be broadly useful for neutron powder diffraction experiments on a variety of materials with short-range atomic or magnetic order.

magnetism↗
DOE OSTI2018

The Zeldovich approximation and wide-angle redshift-space distortions

The contribution of line-of-sight (LOS) peculiar velocities to the observed redshift of objects breaks the translational symmetry of the underlying theory, modifying the predicted two-point functions. These 'wide-angle effects' have mostly been studied using linear perturbation theory in the context of the multipoles of the correlation function and power spectrum. Here, we present the first calculation of wide-angle terms in the Zeldovich approximation, which is known to be more accurate than linear theory on scales probed by the next generation of galaxy surveys.We present the exact result for dark matter and perturbatively biased tracers as well as the small angle expansion of the configuration- and Fourier-space two-point functions and the connection to the multifrequency angular power spectrum. We compare different definitions of the LOS direction and discuss how to translate between them. Finally, we show that wide-angle terms can reach tens of percent of the total signal in a measurement at low redshift in some approximations, and that a generic feature of wide-angle effects is to slightly shift the Baryon Acoustic Oscillation scale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Effective description of ajar systems with a 𝑈⁡(1) symmetry

We introduce the concept of “ajar systems” as an intermediate case between closed and open systems, where the time scale for charge exchange with the environment is parametrically larger than all other characteristic time scales. The Schwinger-Keldysh effective action for such finite-temperature systems exhibits a symmetry group G 1 × G 2 weakly broken to its diagonal subgroup G diag , which we systematically describe using spurion techniques. For G = U(1), we calculate leading-order corrections to correlation functions in both diffusive and spontaneously broken phases. Unlike systems with approximate symmetries where both real and imaginary parts of dispersion relations receive corrections, ajar systems modify only the imaginary part—preserving gapless modes while adding finite damping.

Effective field theory↗
DOE OSTI2020

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems

We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. Furthermore, the resulting canonical thermal state obeys an imaginary-time evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power (AGP) wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the hydrogen molecule in a minimal basis and the six-site Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The impact of electron correlations on the energetics and stability of silicon nanoclusters

The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributions can change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si{sub 10}H{sub 2n} (0 ≤ n ≤ 11), where passivation changes the structure from compact to loosely packed and branched. Our calculations performed with DFT, hybrid functionals, and Hartree-Fock methods, as well as by the GW approximation, confirm a considerable sensitivity of isomer energy ordering to many-electron effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exchange–correlation entropy from the generalized thermal adiabatic connection

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange–correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange–correlation entropy S XC using simulated interaction strength scaling. Here, this procedure uses a Hellmann–Feynman approach to express the exchange–correlation entropy in terms of a temperature- and interaction strength-dependent exchange–correlation potential energy. In addition, analysis of S XC as a function of interaction strength suggests new forms for approximations, and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A tutorial introduction to the statistical theory of turbulent plasmas, a half-century after Kadomtsev’s Plasma Turbulence and the resonance-broadening theory of Dupree and Weinstock

In honour of the 50th anniversary of the influential review/monograph on plasma turbulence by B. B. Kadomtsev as well as the seminal works of T. H. Dupree and J. Weinstock on resonance-broadening theory, an introductory tutorial is given about some highlights of the statistical–dynamical description of turbulent plasmas and fluids, including the ideas of nonlinear incoherent noise, coherent damping, and self-consistent dielectric response. The statistical closure problem is introduced. Incoherent noise and coherent damping are illustrated with a solvable model of passive advection. Self-consistency introduces turbulent polarization effects that are described by the dielectric function ${\mathcal{D}}$ . Dupree’s method of using ${\mathcal{D}}$ to estimate the saturation level of turbulence is described; then it is explained why a more complete theory that includes nonlinear noise is required. The general theory is best formulated in terms of Dyson equations for the covariance $C$ and an infinitesimal response function $R$ , which subsumes ${\mathcal{D}}$ . An important example is the direct-interaction approximation (DIA). It is shown how to use Novikov’s theorem to develop an $\boldsymbol{x}$ -space approach to the DIA that is complementary to the original $\boldsymbol{k}$ -space approach of Kraichnan. A dielectric function is defined for arbitrary quadratically nonlinear systems, including the Navier–Stokes equation, and an algorithm for determining the form of ${\mathcal{D}}$ in the DIA is sketched. The independent insights of Kadomtsev and Kraichnan about the problem of the DIA with random Galilean invariance are described. The mixing-length formula for drift-wave saturation is discussed in the context of closures that include nonlinear noise (shielded by ${\mathcal{D}}$ ). The role of $R$ in the calculation of the symmetry-breaking (zonostrophic) instability of homogeneous turbulence to the generation of inhomogeneous mean flows is addressed. The second-order cumulant expansion and the stochastic structural stability theory are also discussed in that context. In conclusion, various historical research threads are mentioned and representative entry points to the literature are given. In addition, some outstanding conceptual issues are enumerated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

CGC for ultra-peripheral Pb+Pb collisions at the Large Hadron Collider: a more realistic calculation

We provide the first calculation of two-gluon production at mid-rapidity in ultra-peripheral collisions in the Color Glass Condensate framework. To estimate systematic uncertainty associated with poor understanding of the wave function of the nearly real photon, we consider two diametrically different models: the dilute quark-antiquark dipole approximation and a vector meson, in which color charge density is approximated by McLerran-Venugopalan model. In the experimentally relevant range, the target nucleus can be faithfully approximated by a highly saturated state. This simplification enables us to perform efficient numerical simulations and extract the two-gluon correlation functions and the associated azimuthal harmonics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Elastic and resonance structures of the nucleon from the hadronic tensor in lattice QCD: Implications for neutrino-nucleon scattering and hadron physics

We compute the Euclidean hadronic tensor from charge density operators and extract elastic and resonance structures by employing exponential fits to the four-point function correlator, as well as a Bayesian reconstruction inverse algorithm to obtain the corresponding spectral density for qualitative comparison. We present the determination of the nucleon’s Sachs electric form factor using the hadronic tensor formalism and verify that it is consistent with that from the conventional three-point function calculation. Beyond the elastic peak, we observe a structure located approximately 0.5–0.7 GeV above the nucleon mass in the Bayesian reconstruction. This structure is interpreted as a mixture of the Roper resonance [𝑁⁡(1440)], and states with both positive and negative parities in this mass region, as well as multihadron states. Assuming the observed structure is dominated by 𝐽 𝑃 = 1/2 ± states, we extract the transition electric form factor 𝐺$^*_𝐸$⁡(𝑄 2 ) and the corresponding longitudinal helicity amplitude 𝑆 1/2 ⁡(𝑄 2 ), and compare them with those determined from the CLAS experimental data of nucleon-to-Roper transition. Although fitting to the four-point correlation function or using the inverse algorithm does not resolve individual resonances, it nevertheless enables the determination of total inclusive lepton–nucleon scattering cross sections in appropriate energy bins. This lattice QCD calculation presents the first major step toward studying the inclusive 𝑁 → 𝑋 contributions within the hadronic tensor formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Investigation of the Thermodynamic and Electronic Properties of Double Perovskite Ca{sub 2}CoNbO{sub 6}

In the present work, a self-consistent ab initio calculation using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT) was used to study the structural, electronic, and thermodynamic properties of Ca{sub 2}CoNbO{sub 6} double perovskite compound. The generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE) and GGA + U were used. The results obtained for the electronic properties show a ferrimagnetic and half-metallic behavior of the compound. The novelty of our work is the study of the thermodynamic properties of Ca{sub 2}CoNbO{sub 6} double perovskite such as heat capacity and Debye temperature which showed an important effect of pressure compared to the temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Pd(II) and Rh(I) Catalytic Precursors for Arene Alkenylation: Comparative Evaluation of Reactivity and Mechanism Based on Experimental and Computational Studies

We combine experimental and computational investigations to compare and understand catalytic arene alkenylation using the Pd(II) and Rh(I) precursors Pd(OAc) 2 and [(η 2 -C 2 H 4 ) 2 Rh(µ-OAc)] 2 with arene, olefin and Cu(II) carboxylate at elevated temperature (> 120 °C). Under specific conditions, previous computational and experimental efforts have identified heterotrimetallic cyclic PdCu 2 (η 2 -C 2 H 4 ) 3 (μ-OPiv) 6 and [(η 2 -C 2 H 4 ) 2 Rh(µ-OPiv) 2 ] 2 (µ-Cu) (OPiv = pivalate) species as likely active catalysts for these processes. Further studies of catalyst speciation suggest a complicated equilibrium between Cu(II)-containing complexes containing one Rh or Pd atom with complexes containing two Rh or Pd atoms. At 120 °C, Rh catalysis produces styrene > 20-fold more rapidly than Pd. Also, at 120 °C, Rh is ~98% selective for styrene formation while Pd is ~82% selective. Furthermore, our studies indicate that Pd catalysis has a higher predilection toward olefin functionalization to form undesired vinyl ester, while Rh catalysis is more selective for arene/olefin coupling. However, at elevated temperatures, Pd converts vinyl ester and arene to vinyl arene, which is proposed to occur through low valent Pd(0) clusters that are formed in situ. Regardless of arene functionality, the regioselectivity for alkenylation of mono-substituted arenes with the Rh catalyst gives an approximate 2:1 meta:para ratio with minimal ortho C–H activation. In contrast, Pd selectivity is significantly influenced by arene electronics with electron-rich arenes giving an approximate 1:2:2 ortho:meta:para ratio while the electron deficient (α,α,α)-trifluorotoluene gives a 3:1 meta:para ratio with minimal ortho functionalization. Kinetic intermolecular arene ethenylation competition experiments find that Rh reacts most rapidly with benzene, and the rate of mono-substituted arene alkenylation does not correlate with arene electronics. In contrast, with Pd catalysis, electron-rich arenes react more rapidly than benzene while electron-deficient arenes react less rapidly than benzene. These experimental findings, in combination with computational results, are consistent with the arene C–H activation step for Pd catalysis involving significant η 1 -arenium character due to Pd-mediated electrophilic aromatic substitution character. In contrast, the mechanism for Rh catalysis is not sensitive to arene substituent electronics, which we propose indicates less electrophilic aromatic substitution character for the Rh-mediated arene C–H activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗