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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Density functional approximations to the exchange–correlation energy can often identify strongly correlated systems and estimate their energetics through energy-minimizing symmetry-breaking. In particular, the binding energy curve of the strongly correlated chromium dimer is described qualitatively by the local spin density approximation (LSDA) and almost quantitatively by the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), where the symmetry breaking is antiferromagnetic for both. Here, we show that a full Perdew–Zunger self-interaction-correction (SIC) to LSDA seems to go too far by creating an unphysical symmetry-broken state, with effectively zero magnetic moment but non-zero spin density on each atom, which lies ~4 eV below the antiferromagnetic solution. A similar symmetry-breaking, observed in the atom, better corresponds to the 3d↑↑4s↑3d↓↓4s↓ configuration than to the standard 3d↑↑↑↑↑4s↑. For this new solution, the total energy of the dimer at its observed bond length is higher than that of the separated atoms. In conclusion, these results can be regarded as qualitative evidence that the SIC needs to be scaled down in many-electron regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Towards a quantum fluid theory of correlated many-fermion systems from first principles

Correlated many-fermion systems emerge in a broad range of phenomena in warm dense matter, plasmonics, and ultracold atoms. Quantum hydrodynamics (QHD) complements first-principles methods for many-fermion systems at larger scales. We illustrate the failure of the standard Bohm potential central to QHD for strong perturbations when the density perturbation is larger than about 10^{-3} 10 − 3 of the mean density. We then extend QHD to this regime via the many-fermion Bohm potential from first-principles. This may lead to more accurate QHD simulations beyond their common application domain in the presence of strong perturbations at scales unattainable with first-principles methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Green’s function methods for excited states and x-ray spectra of functional materials

Many interesting properties of functional materials, such as dynamic response and thermodynamic behavior, depend on their excited state properties. These functional properties are often related to excitations in the system, such as phonons and plasmons, which lead to inelastic losses, lifetime, and other dynamic effects. The excitations are pure many-body correlation effects that are missing from independent particle theories. They are revealed in x-ray spectra such as photoemission and absorption, where they show up as satellites beyond the quasi-particle approximation. Our main focus in this work is the use of Green's function methods to describe these effects. In particular, we discuss how the cumulant Green's function provides a unified treatment of such dynamic correlation effects in many contexts. Besides a robust theoretical framework, these methods also yield widely applicable tools for practical calculations of many functional properties of materials. Furthermore, this methodology is illustrated with a number of applications ranging from optical and x-ray spectra to thermodynamic properties, and dynamic response. Some recent extensions for more correlated systems are also briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

The accurate ab initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab initio description of strongly correlated systems is an active field of research. In this work, we show results for the single-particle spectral function of the two correlated $\textit{d}$-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Here, we derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Singular Hall Response from a Correlated Ferromagnetic Flat Nodal‐Line Semimetal

Abstract Topological quantum phases are largely understood in weakly correlated systems, which have identified various quantum phenomena, such as the spin Hall effect, protected transport of helical fermions, and topological superconductivity. Robust ferromagnetic order in correlated topological materials particularly attracts attention, as it can provide a versatile platform for novel quantum devices. Here, a singular Hall response arising from a unique band structure of flat topological nodal lines in combination with electron correlation in a van der Waals ferromagnetic semimetal, Fe 3 GaTe 2 , with a high Curie temperature ofT c = 347 K is reported. High anomalous Hall conductivity violating the conventional scaling, resistivity upturn at low temperature, and a large Sommerfeld coefficient are observed in Fe 3 GaTe 2 , which implies heavy fermion features in this ferromagnetic topological material. The scanning tunneling microscopy, circular dichroism in angle‐resolved photoemission spectroscopy, and theoretical calculations support the original electronic features of the material. Thus, low‐dimensional Fe 3 GaTe 2 with electronic correlation, topology, and room‐temperature ferromagnetic order appears to be a promising candidate for robust quantum devices.

Chemistry↗
DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Quantum phases of Rydberg atoms on a kagome lattice

Significance Programmable quantum simulators based on Rydberg atom arrays have recently emerged as versatile platforms for exploring exotic many-body phases and quantum dynamics of strongly correlated systems. In this work, we theoretically investigate the quantum phases that can be realized by arranging such Rydberg atoms on a kagome lattice. Along with an extensive analysis of the states which break lattice symmetries due to classical correlations, we identify an intriguing regime that constitutes a promising candidate for hosting a phase with long-range quantum entanglement and topological order. Our results provide a route to experimentally realizing and probing highly entangled quantum matter.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Cyber Security Analysis for Nuclear Reactor Control Systems (Final Technical Report)

This project investigated the cyber-security impacts of moving from an all analog, point-to-point, instrumentation and control (I&C) system to a digital I&C system based on Modbus and a shared communication medium. A formalism called a hybrid attack graph was expanded to support the nuclear research reactor system. The hybrid attack graph allows one to check a system for vulnerabilities, in this case cyber-security vulnerabilities, and to document the attack vectors (scenarios) causing those vulnerabilities. In parallel, a simulation of the system was developed to model both the physical reactor parameters and operations, as well as the network interconnects and communications. This simulation platform was modeled on the nuclear research reactor located at Washington State University. The simulation platform provided a sandbox to evaluate and quantify the impact of identified and proposed vulnerabilities in the system and to determine the effectiveness of countermeasures at stopping these attacks. The simulation and hybrid attack graph tools were integrated to provide a streamlined process of generating attack scenarios, playing those scenarios out in the simulation, and then analyzing the results to correlate system state to states in the hybrid attack graph. This process was used to (1) quantify the impact of attack scenarios and (2) to determine if the system moved through the hybrid attack graph as anticipated. The hybrid attack graph tool was extended and customized to produce a tool to automatically identify critical assets (CAs) and critical digital assets (CDAs) as defined by NRC Regulatory Guide 5.71. This tool was verified using the nuclear research reactor at Washington State University. Finally, a series of educational modules covering the findings of the different aspects of this research have been created.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Dynamic electron correlations with charge order wavelength along all directions in the copper oxide plane

In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on Bi 2 Sr 2 CaCu 2 O 8+δ , a prototypical cuprate superconductor, to probe electronic correlations within the CuO 2 plane. We discover a dynamic quasi-circular pattern in the x-y scattering plane with a radius that matches the wave vector magnitude of the well-known static charge order. Along with doping- and temperature-dependent measurements, our experiments reveal a picture of charge order competing with superconductivity where short-range domains along x and y can dynamically rotate into any other in-plane direction. This quasi-circular spectrum, a hallmark of Brazovskii-type fluctuations, has immediate consequences to our understanding of rotational and translational symmetry breaking in the cuprates. We discuss how the combination of short- and long-range Coulomb interactions results in an effective non-monotonic potential that may determine the quasi-circular pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Efficient Berry phase calculation via adaptive variational quantum computing approach

We present an adaptive variational quantum algorithm to estimate the Berry phase accumulated by a nondegenerate ground state under cyclic, adiabatic evolution of a time-dependent Hamiltonian. Our method leverages cyclic adiabatic evolution of the Hamiltonian and employs adaptive variational quantum algorithms for state preparation and evolution, optimizing circuit efficiency while maintaining high accuracy. We benchmark our approach on dimerized Fermi–Hubbard chains with four sites, demonstrating precise Berry phase simulations in both noninteracting and interacting regimes. Our results show that circuit depths reach up to 106 layers for noninteracting systems and increase to 279 layers for interacting systems due to added complexity. In addition, we demonstrate the robustness of our scheme across a wide range of parameters governing adiabatic evolution and variational algorithms. These findings highlight the potential of adaptive variational quantum algorithms for advancing quantum simulations of topological materials and computing geometric phases in strongly correlated systems.

Mootz, Martin [Ames Laboratory (AMES), Ames, IA (U↗
DOE OSTI2020

Embedding via the Exact Factorization Approach

We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a low-level calculation on the entire system in a high-level method computed on a small fragment, as in other embedding methods. Here, the exact factorization approach defines an embedding Hamiltonian on the fragment. Further, various Hubbard models demonstrate that remarkably accurate ground-state energies are obtained over the full range of weak to strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum computing Floquet energy spectra

Quantum systems can be dynamically controlled using time-periodic external fields, leading to the concept of Floquet engineering, with promising technological applications. Computing Floquet energy spectra is harder than only computing ground state properties or single time-dependent trajectories, and scales exponentially with the Hilbert space dimension. Especially for strongly correlated systems in the low frequency limit, classical approaches based on truncation break down. Here, we present two quantum algorithms to determine effective Floquet modes and energy spectra. We combine the defining properties of Floquet modes in time and frequency domains with the expressiveness of parametrized quantum circuits to overcome the limitations of classical approaches. We benchmark our algorithms and provide an analysis of the key properties relevant for near-term quantum hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

GradDFT. A software library for machine learning enhanced density functional theory

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT: an endeavor with many open questions and technical challenges. In this work, we present GradDFT a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange–correlation energy functionals. GradDFT employs a pioneering parametrization of exchange–correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, GradDFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

Chemistry↗
DOE OSTI2021

Localized Active Space Pair-Density Functional Theory

Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system. This makes calculations for many experimentally interesting molecules impractical even with abundant computational resources. Previous work has shown that the localized active space (LAS) self-consistent field (SCF) method can be an efficient way to obtain multiconfiguration SCF wave functions of comparable quality to the corresponding complete active space (CAS) ones. To obtain quantitative results, a post-SCF method is needed to estimate the complete correlation energy. One such method is multiconfiguration pair-density functional theory (PDFT), which calculates the energy based on the density and on-top pair density obtained from a multiconfiguration wave function. In this work, we introduce localized-active-space PDFT, which uses a LAS wave function for subsequent PDFT calculations. The method is tested by computing spin-state energies and gaps in conjugated organic molecules and a bimetallic compound and comparing to the corresponding CAS-PDFT values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spatial influence of paramagnetic molecules on magnetic tunnel junction-based molecular spintronic devices (MTJMSD)

Magnetic Tunnel Junction-Based Molecular Spintronic Devices (MTJMSDs) are potential candidates for inventing highly correlated systems. Understanding MTJMSD's magnetic behavior is essential to designing and fabricating practical devices. This paper investigates the effect of two contributing factors on MTJMSD's magnetic properties via Monte Carlo Simulation. Here, we have systematically studied coupling strengths and nature between magnetic molecules and ferromagnetic electrodes at various temperatures. We have also investigated the effect of length and thickness increase on MTJMSD temporal and spatial evolution of magnetic moment, magnetic correlation, and magnetic susceptibility. Our results showed that thermal energy increase significantly affects molecular devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Emergence of p+ip superconductivity in two-dimensional doped Dirac systems

Searching for the $p + ip$ superconducting (SC) state has become a fascinating subject in condensed matter physics recently, as a dream application awaiting in topological quantum computation. Unfortunately, so far there is no universal principle for realizing $p + ip$ in generic solid-state systems. Here we report a theoretical discovery of a $p + ip$ SC ground state (coexisting with ferromagnetic order) in the honeycomb lattice Hubbard model in the extremely strong-coupling limit (e.g., infinite U) at low doping $(δ < 0.2)$, by using both the state-of-art Grassmann tensor product state approach and a continuum quantum field theory approach. Our discovery suggests a mechanism for the $p + ip$ SC state in generic strongly correlated systems based on spin-charge separation and the charge current–current coupling scenario, which opens a door towards experimental realization. The $p + ip$ SC state has an instability towards a potential non-Fermi liquid with a large but finite U . Nevertheless, by applying an in-plane Zeeman field, such a $p + ip$ SC state can be stabilized with finite U in a very wide range of doping. Relevant realistic materials are also proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Neural-network quantum states for the nuclear many-body problem

A long-standing goal of nuclear theory is to explain how the structure and dynamics of atomic nuclei and neutron-star matter emerge from the underlying interactions among protons and neutrons. Achieving this goal requires solving the nuclear quantum many-body problem with high accuracy across a wide range of length scales and density regimes. In this review, we discuss how artificial neural network representations of the nuclear many-body wave function have significantly extended the capabilities of continuum quantum Monte Carlo methods. In particular, neural network quantum states enable calculations of larger systems than were previously accessible and provide a flexible framework for capturing phenomena that challenge conventional approaches, including the emergence of nuclear clusters and superfluid phases in dense matter. We highlight recent applications to finite nuclei, infinite nuclear and neutron matter, and dynamical processes relevant to lepton-nucleus and nucleus-nucleus scattering. We also discuss conceptual and methodological connections with condensed matter physics, emphasizing developments in neural network quantum states that bridge strongly correlated systems across disciplines. Together, these developments demonstrate how neural-network methods open new avenues toward unified and accurate descriptions of nuclear structure, matter, and reactions.

Lovato, Alessandro [Argonne; TIFPA-INFN, Trento; V↗
DOE OSTI2021

Observation of Giant Optical Linear Dichroism in a Zigzag Antiferromagnet FePS 3

Direct optical probing of the antiferromagnetic order parameter in atomically thin samples is challenging, for example, via magneto-optical spectroscopy, due to the lack of net magnetization. Here, we report zigzag-antiferromagnetism (AFM) induced optical linear dichroism (LD) in layered transition-metal thiophosphate FePS3 down to the monolayer limit. The observed LD is giant despite having the optical wave vector parallel to the Neel vector. The LD is at least one order of magnitude larger than those reported in other antiferromagnetic systems, where the optical wave vector is orthogonal to the Neel vector. The large LD enables the probe of 60 degrees orientated zigzag-AFM domains. The optical anisotropy in FePS 3 originates from an electronic anisotropy associated with the zigzag direction of the AFM order and is independent of the spin-pointing direction. Furthermore, our findings point to a new optical approach for the investigation and control of zigzag or stripe magnetic order in strongly correlated systems.

2D magnet↗