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DOE OSTI2025

Performance of wave function and Green's function methods for non-equilibrium many-body dynamics

Theoretical descriptions of the non-equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on the truncation of the expansion of the many-body wave function, (ii) compressed representations of the many-body wave function, or (iii) evolution of an effective (downfolded) representation through Green's functions. In this work, we select representative cases of each of the methods and address how these complementary approaches capture the dynamics driven by intense field perturbations to non-equilibrium states. Under strong driving, the systems are characterized by strong entanglement of the single-particle density matrix and natural populations approaching those of a strongly interacting equilibrium system. We generate a representative set of results that are numerically exact and form a basis for a critical comparison of the distinct families of methods. We demonstrate that the compressed formulation based on similarity-transformed Hamiltonians (coupled-cluster approach) is practically exact in weak fields and, hence, weakly or moderately correlated systems. Coupled cluster, however, struggles for strong driving fields, under which the system exhibits strongly correlated behavior, as measured by the von Neumann entropy of the single-particle density matrix. The dynamics predicted by Green's functions in the (widely popular) G W approximation are less accurate, but improve significantly upon the mean-field results in the strongly driven regime. Published by the American Physical Society 2025

Reeves, Cian C. (ORCID:0009000642581845)↗

DOE OSTI2018

Simulation-Based Parameter Optimization Framework for Large-Scale Hybrid Smart Grid Communications Systems Design

The design of reliable, dynamic, fault-tolerant hybrid smart grid communication networks is a challenge to achieve for autonomous power grids. Hybrid networks use different communications technologies for different area networks. A simulation-based parameter optimization framework is proposed to tune parameters of hybrid communication technologies to achieve the optimal network performance. It consists of three main components: a parallel executor used to speedup a list of simulations; a sampler running simulations using the parallel executor at each generation; and a hybrid stochastic optimization algorithm for tuning configurable parameters of hybrid designs and applications. The proposed hybrid metaheuristic optimization algorithm combines an evolutionary algorithm with a gradient method to quickly achieve an approximately global optimum solution. Three optimization test functions are employed to train the adjustable parameters of the hybrid algorithm. Results show the proposed parameter optimization framework can help the designer choose the right hybrid architecture with an optimal parameter set for a large-scale broadband PLC-WiMAX hybrid smart grid communication network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

sMF-BO-2CoGP: A sequential multi-fidelity constrained Bayesian optimization framework for design applications

Bayesian optimization (BO) is an effective surrogate-based method that has been widely used to optimize simulation-based applications. While the traditional Bayesian optimization approach only applies to single-fidelity models, many realistic applications provide multiple levels of fidelity with various levels of computational complexity and predictive capability. In this work, we propose a multi-fidelity Bayesian optimization method for design applications with both known and unknown constraints. The proposed framework, called sMF-BO-2CoGP, is built on a multi-level CoKriging method to predict the objective function. An external binary classifier, which we approximate using a separate CoKriging model, is used to distinguish between feasible and infeasible regions. Finally, the sMF-BO-2CoGP method is demonstrated using a series of analytical examples and a flip-chip application for design optimization to minimize the deformation due to warping under thermal loading conditions.

42 ENGINEERING↗

DOE OSTI2020

First-principles study of magnetism and electric field effects in 2D systems

This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, the authors focus on published work by their group since 2015 and current work on CrI3. The authors introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard U for 2D systems vs their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For CrI3, the authors present their new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. The authors find that a bare bilayer CrI3, graphene|bilayer CrI3|graphene, hexagonal boron nitride (h-BN)|bilayer CrI3|h-BN, and h-BN|bilayer CrI3|graphene all have a different response at high field, while at small field, the difference is small except for graphene|bilayer CrI3|graphene. The authors conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.

Cheng, Hai-Ping (ORCID:0000000159901725)↗

DOE OSTI2016

WE-H-207A-09: Theoretical Limits to Molecular Biomarker Detection Using Magnetic Nanoparticles

Purpose: Estimate the limits of molecular biomarker detection using magnetic nanoparticle methods like in vivo ELISA. Methods: Magnetic nanoparticles in an alternating magnetic field produce a magnetization that can be detected at exceedingly low levels because the signal at the harmonic frequencies is uniquely produced by the nanoparticles. Because the magnetization can also be used to characterize the nanoparticle rotational freedom, the bound state can be found. If the nanoparticles are coated with molecules that bind the desired biomarker, the rotational freedom reflects the biomarker concentration. The irreducible noise limit is the thermal noise or Johnson noise of the tissue and the contrast that can be measured must be larger than that limit. The contrast produced is a function of the applied field and depends strongly on nanoparticle volume. We have estimated the contrast using a Langevin function of a single composite variable to approximate the full stochastic Langevin equation for nanoparticle dynamics. Results: The thermal noise for a bandwidth reasonable for spectroscopy suggests mid zeptomolar (10–21) to low attomolar (10–18) concentrations can be measured in a volume that is 10cm in scale. The suggested sensitivity is far below the physiologically concentrations of almost all critical biomarkers including cytokines (picomolar), hormones (nanomolar) and heat shock proteins. Conclusion: The sensitivity of in vivo ELISA concentration measurements should be sufficient to measure physiological concentrations of critical biomarkers like cytokines in vivo. Further the sensitivity should be sufficient to measure concentrations of other biomarkers that are six to eight orders of magnitude lower in concentration than immune signaling molecules like cytokines. NIH - 1U54CA151662-01 Department of Radiology.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Hyperspectral imaging of exciton confinement within a moiré unit cell with a subnanometer electron probe

Electronic and optical excitations in two-dimensional systems are distinctly sensitive to the presence of a moiré superlattice. Here we used cryogenic transmission electron microscopy and spectroscopy to simultaneously image the structural reconstruction and associated localization of the lowest-energy intralayer exciton in a rotationally aligned WS 2 -WSe 2 moiré superlattice. In conjunction with optical spectroscopy and ab initio calculations, we determined that the exciton center-of-mass wave function is confined to a radius of approximately 2 nanometers around the highest-energy stacking site in the moiré unit cell. Our results provide direct evidence that atomic reconstructions lead to the strongly confining moiré potentials and that engineering strain at the nanoscale will enable new types of excitonic lattices.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Retroreflection of Optical Radiation from Ellipsoidal-Porous Surfaces

The retroreflection of optical radiation from surfaces with roughness in the form of ellipsoidal pores and two-level roughness in the form of convex ellipsoids with elliptical-porous surfaces is studied using the ROKS-RG Monte-Carlo method software in the geometrical-optics approximation. The dependence of the retroreflection phase function on the parameters of bodies that simulates the rough surface is analyzed. It is shown that the angular dependence of the retroreflection from porous rough surfaces with arbitrarily oriented pores and the aspect ratio higher than unity is a pronounced peak with concave sides at all incidence angles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Ionization-Excitation of helium-like ions by high-energy electrons

The differential and total cross sections are calculated for the ionization of helium-like ions that is accompanied by the excitation of residual ions to ns states owing to an electron impact. Nonrelativistic perturbation theory in electron–electron interaction with Coulomb functions used for a zero-order approximation underlies these calculations. The expressions obtained in this way have a universal character. They are applicable at moderate values of the target charge number Z and high energies of incident electrons. A comparison with total cross sections calculated for the helium atom within various theoretical approaches is performed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Kinetics of the Variation in the Magnetic Impurity Ion Concentration in Pb{sub 1–x–y}Sn{sub x}V{sub y}Te Alloys upon Doping

The field and temperature dependences of the magnetization (magnetic fields B ≤ 7.5 T, temperatures T = 2.0–75 K) of samples from a Pb{sub 1–x–y}Sn{sub x}V{sub y}Te (x = 0.08, y = 0.01) single-crystal ingot synthesized by the Bridgman–Stockbarger method. It is established that the sample magnetization contains two main contributions, notably, the paramagnetism of vanadium ions and diamagnetism of the crystal lattice. The field and temperature dependences of the magnetization are approximated by the sum of modified Brillouin functions corresponding to the paramagnetic contributions of vanadium in two different charge states and the diamagnetic contribution linear in terms of field. The concentrations of vanadium ions in two different magnetic states and the character of their variation along the ingot are determined within the scope of the alloy’s electronic-structure rearrangement because of doping. The results are compared with the data of X-ray fluorescence microanalysis and the results of studying the galvanomagnetic properties of the samples.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Electronic Structure of OR-AgInS{sub 2} and TiO{sub 2} Crystals and Its Differential Characteristics

The electronic structures of orthorhombic silver–indium sulfide and rutile titanium oxide were calculated within the framework of density functional theory using the basis of numerical pseudoatomic orbitals in the LDA and GGA approximations. The features of their electron energy spectra and the character of chemical bonds were considered. The comparative analysis of obtained bandgap widths and effective masses determined for heavy electrons and holes in the Brillouin zone center on the basis of analytical derivatives of one-electron energies was performed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Asymptotically Compatible Reproducing Kernel Collocation and Meshfree Integration for Nonlocal Diffusion

Reproducing kernel (RK) approximations are meshfree methods that construct shape functions from sets of scattered data. We present an asymptotically compatible (AC) RK collocation method for nonlocal diffusion models with Dirichlet boundary condition. The numerical scheme is shown to be convergent to both nonlocal diffusion and its corresponding local limit as nonlocal interaction vanishes. The analysis is carried out on a special family of rectilinear Cartesian grids for a linear RK method with designed kernel support. The key idea for the stability of the RK collocation scheme is to compare the collocation scheme with the standard Galerkin scheme, which is stable. In addition, assembling the stiffness matrix of the nonlocal problem requires costly computational resources because high-order Gaussian quadrature is necessary to evaluate the integral. We thus provide a remedy to the problem by introducing a quasi-discrete nonlocal diffusion operator for which no numerical quadrature is further needed after applying the RK collocation scheme. The quasi-discrete nonlocal diffusion operator combined with RK collocation is shown to be convergent to the correct local diffusion problem by taking the limits of nonlocal interaction and spatial resolution simultaneously. The theoretical results are then validated with numerical experiments. We additionally illustrate a connection between the proposed technique and an existing optimization based approach based on generalized moving least squares.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Complete lowest order radiative corrections in semi-inclusive scattering of polarized particles

For this work, the lowest order radiative corrections to the cross section and asymmetries measured in experiments on semi-inclusive deep inelastic scattering of polarized particles were calculated. Both exact and leading log expressions were presented and discussed for the total correction that include the contributions from the processes of i) real photon emission with semi-inclusive processes, ii) loop diagrams, and iii) real photon emission with exclusive processes. Radiative corrections to the Sivers and Collins asymmetries in $\pi^+$ electroproduction were studied numerically within the kinematical conditions of modern experimental environments at Jefferson Laboratory (JLab). The Wandzura-Wilczek approximation for the semi-inclusive structure functions and MAID2007 parameterization for the six amplitudes of exclusive processes were used in numeric analyses. The results show that i) radiative effects can generate a correction comparable to the size of Sivers and Collins asymmetries at the Born level, ii) there is good agreement between the exact and leading-order corrections, iii) external functions (that is, other than the Sivers and Collins functions in the respective asymmetries) can generate a contribution to the radiative correction up to 20%, and iv) there exists a strong dependence of the radiative correction on the models for semi-inclusive and exclusive structure functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Electronic stopping and proton dynamics in InP, GaP, and In 0.5 Ga 0.5 P from first principles

The phosphide-based III-V semiconductors InP, GaP, and In 0.5 Ga 0.5 P are promising materials for solar panels in outer space and radioisotope batteries, for which lifetime is a major issue. In order to understand high radiation tolerance of these materials and improve it further, it is necessary to describe the early stages of radiation damage on fast time and short length scales. In particular, the influence of atomic ordering, as observed e.g. in In 0.5 Ga 0.5 P, on electronic stopping is unknown. We use real-time time-dependent density functional theory and the adiabatic local density approximation to simulate electronic stopping of protons in InP, GaP, and the CuAu-I ordered phase of In 0.5 Ga 0.5 P across a large kinetic energy range. These results are compared to SRIM and we investigate the dependence on the channel of the projectile through the target. We show that stopping can be enhanced or reduced in In 0.5 Ga 0.5 P and explain this using the electron-density distribution. By comparing Ehrenfest and Born-Oppenheimer molecular dynamics, we illustrate the 21 intricate dynamics of a proton on a channeling trajectory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

The fully nonconforming virtual element method for biharmonic problems

Here in this paper, we address the numerical approximation of linear fourth-order elliptic problems on polygonal meshes. In particular, we present a novel nonconforming virtual element discretization of arbitrary order of accuracy for biharmonic problems. The approximation space is made of possibly discontinuous functions, thus giving rise to the fully nonconforming virtual element method. We derive optimal error estimates in a suitable (broken) energy norm and present numerical results to assess the validity of the theoretical estimates.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Efficient Band-to-Trap Tunneling Model Including Heterojunction Band Offset

In this paper, we present an efficient band-to-trap tunneling model based on the Schenk approach, in which an analytic density-of-states (DOS) model is developed based on the open boundary scattering method. The new model explicitly includes the effect of heterojunction band offset, in addition to the well-known field effect. Its analytic form enables straightforward implementation into TCAD device simulators. It is applicable to all one-dimensional potentials, which can be approximated to a good degree such that the approximated potentials lead to piecewise analytic wave functions with open boundary conditions. The model allows for simulating both the electric-field-enhanced and band-offset-enhanced carrier recombination due to the band-to-trap tunneling near the heterojunction in a heterojunction bipolar transistor (HBT). Simulation results of an InGaP/GaAs/GaAs NPN HBT show that the proposed model predicts significantly increased base currents, due to the hole-to-trap tunneling enhanced by the emitter-base junction band offset. Finally, the results compare favorably with experimental observation.

42 ENGINEERING↗

DOE OSTI2018

BiEntropy for Python v. 1.0

This Python package provides high-performance implementations of the functions and examples presented in "BiEntropy - The Approximate Entropy of a Finite Binary String" by Grenville J. Croll, presented at ANPA 34 in 2013. https://arxiv.org/abs/1305.0954 According to the paper, BiEntropy is "a simple algorithm which computes the approximate entropy of a finite binary string of arbitrary length" using "a weighted average of the Shannon Entropies of the string and all but the last binary derivative of the string."

Helinski, Ryan↗

DOE OSTI2023

Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling. Here, in this work, we employ a computational protocol that includes spin orientation as an additional configurational component within multi-component cluster expansions between magnetic and non-magnetic metal oxide alloys [calculated using density functional theory (DFT) and the generalized gradient approximation]. This approach was used to determine the effect of magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria from first principles. Two-component cluster expansions of the magnetic components of eskolaite and hematite were first performed showing the ability of this method to properly calculate their respective magnetic properties. Two-component cluster expansions were then performed for non-magnetic Al(III) and ferromagnetic Cr(III) and Fe(III), and phase diagrams were calculated for later comparison. Finally, a non-magnetic Al(III) and “up” and “down” magnetic configurations for anti-ferromagnetic Cr(III) and Fe(III) were performed. Magnetic contributions to the calculated phase diagram for the corundumeskolaite system were shown to be inconsequential but are vital for accurate determination of the corundum-hematite solvus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

The EMC Effect in A=3 Nuclei

The European Muon Collaboration (EMC) discovered an unexpected and puzzling result in 1983 when comparing the deep inelastic scattering(DIS) nuclear structure functions of Deuterium and Iron. The per-nucleon structure functions were found to be different for the two nuclei, rather than a simple average over the proton and neutron structure functions. In subsequent experiments, this phenomenon was confirmed for additional nuclei, with the magnitude approximately scaling with the density. The exact mechanism leading to this in- medium structure function modification has not been identified. I will discuss recent results from JLab exploring the EMC effect by using an electron beam to probe two mirror nuclei, Helium-3 and Tritium. iv

Bane, Jason↗