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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The Gutzwiller conjugate gradient minimization method for correlated electron systems

In this report we review our recent work on the Gutzwiller conjugate gradient minimization method, an ab initio approach developed for correlated electron systems. The complete formalism has been outlined that allows for a systematic understanding of the method, followed by a discussion of benchmark studies of dimers, one- and two-dimensional single-band Hubbard models. In the end, we present some preliminary results of multi-band Hubbard models and large-basis calculations of F 2 to illustrate our efforts to further reduce the computational complexity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2022

Capturing the ground state of uranium dioxide from first principles: Crystal distortion, magnetic structure, and phonons

Uranium dioxide (UO 2 ) remains a formidable challenge for first-principles approaches due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+U to explore UO 2 at zero temperature, incorporating all the aforementioned phenomena. The technical challenge is to navigate the many metastable electronic states produced by DFT+U, which is accomplished using f-orbital occupation matrix control to search for the ground state. We restrict our search to the high-symmetry ferromagnetic phase, including spin-orbit coupling, which produces a previously unreported occupation matrix. This newfound occupation matrix is then used as an initialization to explore the broken symmetry phases. We find the oxygen cage distortion of the 3k antiferromagnetic state to be in excellent agreement with experiments, and both the spin-orbit coupling and the Hubbard U are critical ingredients. Further, we demonstrate that only select phonon modes have a strong dependence on the Hubbard U, whereas magnetic ordering has only a small influence overall. We perform measurements of the phonon dispersion curves using inelastic neutron scattering, and our calculations show good agreement when using reasonable values of U. The quantitative success of DFT+U warrants exploration of thermal transport and other observables within this level of theory.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Almost strong zero modes at finite temperature

Interacting fermionic chains exhibit extended regions of topological degeneracy of their ground states as a result of the presence of Majorana or parafermionic zero modes localized at the edges. In the opposite limit of infinite temperature, the corresponding nonintegrable spin chains, obtained via generalized Jordan-Wigner mapping, are known to host so-called almost strong zero modes, which are long-lived with respect to any bulk excitations. Here we study the fairly unexplored territory that bridges these two extreme cases of zero and infinite temperature. We blend two established techniques for states, the Lanczos series expansion and a tensor network ansatz, uplifting them to the level of operator algebra. This allows us to efficiently simulate large system sizes for arbitrarily long timescales and to extract the temperature-dependent decay rates. We observe that for the Kitaev-Hubbard model, the decay rate of the edge mode depends exponentially on the inverse temperature 𝛽, and on an effective energy scale Δ eff that is greater than the thermodynamic gap of the system Δ.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Theoretical study of the crystal and electronic properties of α - RuI 3

The material α-RuCl 3 , with a two-dimensional Ru honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid. Recently, a new honeycomb material, α-RuCl 3 , was prepared under moderately high pressure, and it is stable under ambient conditions. However, different from α-RuCl 3 , α-RuI 3 was reported to be a paramagnetic metal without long-range magnetic order down to 0.35 K. Here, the structural and electronic properties of the quasi-two-dimensional α-RuI 3 are theoretically studied. First, based on first-principles density functional theory calculations, the ABC stacking honeycomb-layer R$\bar{3}$ (No. 148) structure is found to be the most likely stacking order for α-RuI 3 along the c axis. Furthermore, both R$\bar{3}$ and P$\bar{3}$1c are dynamically stable because no imaginary frequency modes were obtained in the phononic dispersion spectrum without Hubbard U. Moreover, the different physical behavior of α-RuI 3 compared to α-RuCl 3 can be understood naturally. The strong hybridization between Ru 4d and I 5p orbitals decreases the “effective” atomic Hubbard repulsion, leading the electrons of RuI3 to be less localized than in RuCl 3 . As a consequence, the effective electronic correlation is reduced from Cl to I, leading to the metallic nature of α-RuI 3 . Based on the DFT+U (Ueff=2 eV) plus spin-orbital coupling, we obtained a spin-orbit Mott insulating behavior for α-RuCl 3 and, with the same procedure, a metallic behavior for α-RuI 3 , in good agreement with experimental results. Furthermore, when introducing large (unrealistic) U eff =6 eV, the spin-orbit Mott gap opens in α-RuI 3 as well, supporting the physical picture we are proposing. Our results provide guidance to experimentalists and theorists working on two-dimensional transition metal tri-iodide layered materials.

2-dimensional systems↗
DOE OSTI2020

Flat bands and ferrimagnetic order in electronically correlated dice-lattice ribbons

In this work, we study ribbons of the dice two-dimensional lattice (that we call “dice ladders”) known to have nontrivial topological properties, such as Chern numbers 2. Our main results are two fold. (1) Analyzing the tight-binding model in the presence of Rashba spin-orbit coupling and an external magnetic field, we observed that dice ladders qualitatively display properties similar to their two-dimensional counterpart all the way to the limit of only two legs in the short direction. This includes flat bands near the Fermi level, edge currents and edge charge localization near zero energy when open boundary conditions are used, two chiral edge modes, and a nonzero Hall conductance. (2) We studied the effect of Hubbard correlation U in the two-leg dice ladder using Lanczos and density matrix renormalization group techniques. We show that by increasing U the flat bands split without the need of introducing external fields. Moreover, robust ferrimagnetic order develops. Overall, our work establishes dice ladders as a promising playground to study the combined effect of topology and correlation effects, one of the frontiers in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗
DOE OSTI2020

Block orbital-selective Mott insulators: A spin excitation analysis

We present a comprehensive study of the spin excitations—as measured by the dynamical spin structure factor S(q,ω)—of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2×2 particular case was already found experimentally in the ladder material BaFe2Se3 that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of S(q,ω) using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard U strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Turbulence link to L-mode, I-mode, and H-mode confinement in the DIII-D tokamak

Understanding the physics of low-confinement (L-), improved-confinement (I-), and high-confinement (H-) modes is critical for fusion reactors. The finding herein reports observations of two types of turbulence coexisting near the L-mode edge, one magnetohydrodynamic (MHD)-like and another micro-tearing mode (MTM)-like, linked to the H-mode and I-mode confinement in the DIII-D tokamak. Ion-scale magnetic and density turbulence is measured using a Faraday-effect radial-interferometer-polarimeter and beam-emission-spectroscopy (BES). Broadband turbulence spectra of up to ~600 kHz are observed in two discharges where transitions between L-mode, I-mode, and H-mode occurs. Turbulence is found to be inversely correlated with confinement, meaning lower turbulence power at higher confinement. Distinctively, the high-frequency (HF, >~100 kHz) magnetic turbulence power changes by the most (55%) during transitions primarily involving energy confinement change, whereas the low-frequency (LF, <~100 kHz) magnetic and density turbulence power changes by the most (80%) during transitions primarily involving particle confinement change. The LF turbulence amplitude oscillates with and leads to deuterium-alpha emission oscillations before an H-mode. These results imply that HF turbulence mainly affects energy confinement whereas LF turbulence can affect particle confinement. The magnetic and density turbulence exhibits coherence up to 0.6 and cross-phase magnitude close to π/2 in most cases, suggesting they have a common origin in both the LF and HF ranges. BES suggests that LF turbulence resides at the edge (ρ = 0.95) and HF turbulence can be at the outer core (ρ = 0.8) or edge (ρ = 0.95). Comparisons of measurements, theory, and gyrokinetic simulations suggest that HF turbulence is MTM-like in all cases, whereas LF turbulence is more consistent with MHD-like modes and the exact instability might change during transitions—except that a drift-wave origin is possible in a low collisionality H-mode. These results suggest that the H-mode involves suppressed MHD-like turbulence, whereas the I-mode mitigates MTM-like turbulence along with largely unchanged MHD-like turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quasiparticle description of angle-resolved photoemission spectroscopy for SrCuO 2

SrCuO 2 has long been considered a near-archetypal realization of a quasi-one-dimensional (1D) system of interacting electrons with short-range interactions. Within this framework, experimental observations - interpreted through the lens of the 1D Hubbard model - suggest that electron and hole excitations decay into two types of (unphysical) collective bosonic modes: "spinons", which carry the spin degree of freedom, and "holons", which carry the charge degree of freedom. This model, known as spin-charge separation, is most directly evidenced by angle-resolved photoemission spectroscopy (ARPES), where a photo-induced hole decays into a continuum of these excitations. Here we present an alternative perspective grounded in first-principles, self-consistent, and parameter-free many-body perturbation theory. In this revised quasiparticle framework, ARPES can be understood as a one-body effect arising from mild disorder in a long-range antiferromagnetic ground state. the emergence of the so-called spinon branch arises naturally from spin disorder, the anomalous linewidths are accurately captured, and we provide a compelling explanation for the spectral weight observed at the non-magnetic zone boundary. This reinterpretation provides a unified explanation for key experimental signatures previously attributed to spin-charge separation, including features observed in optical conductivity. Additionally, we show that SrCuO 2 exhibits a nontrivial interchain coupling that significantly influences both its one-particle and two-particle spectral functions. By comparing the spectral features of SrCuO 2 with those of La 2 CuO 4 , we argue that SrCuO 2 shares notable similarities with the two-dimensional cuprates-both being rooted in a common CuO 4 plaquette-based molecular orbital framework.

1D cuprates↗
DOE OSTI2025

Magnon damping and mode softening in quantum double-exchange ferromagnets

We present a comprehensive analysis of the magnetic excitations and electronic properties of fully quantum double-exchange ferromagnets, i.e. systems where ferromagnetic (FM) ordering emerges from the competition between spin, charge, and orbital degrees of freedom, but without the canonical approximation of using classical localized spins. Specifically, we investigate spin excitations within the Kondo lattice-like model, as well as a two-orbital Hubbard Hamiltonian in proximity to the orbital-selective Mott phase. Computational analysis of the magnon dispersion, damping, and spectral weight within these models reveals unexpected phenomena, such as magnon mode softening and the anomalous decoherence of magnetic excitations as observed in earlier experimental efforts, but explained here without the use of the phononic degrees of freedom. We show that these effects are intrinsically linked to incoherent spectral features near the Fermi level, which arise due to the quantum nature of the local (on-site) triplets. This incoherent spectrum leads to a Stoner-like continuum on which spin excitations scatter, governing magnon lifetime and strongly influencing the dynamical spin structure factor. Our study explores the transition from coherent to incoherent magnon spectra by varying the electron density. Furthermore, we demonstrate that the magnitude of the localized spin mitigates decoherence by suppressing the incoherent spectral contributions near the Fermi level. We also discuss the effective J 1 –J 2 spin Hamiltonian, which can accurately describe the large doping region characterized by the magnon-mode softening. Finally, we show that this behavior is also present in multiorbital models with partially filled orbitals, namely, in systems without localized spin moments, provided that the model is in a strong coupling regime. Our results potentially have far-reaching implications for understanding FM ordering in various multi-band systems. These findings establish a previously unknown direct connection between the electronic correlations of those materials and spin excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Signature of Many-Body Localization of Phonons in Strongly Disordered Superlattices

Many-body localization (MBL) has attracted significant research attention due to its immunity to thermalization, role in logarithmic entanglement entropy growth, and opportunities to reach exotic quantum orders. However, experimental realization of MBL in solid-state systems has remained challenging. Here we report evidence of a possible phonon MBL phase in disordered GaAs/AlAs superlattices. Through grazing-incidence inelastic X-ray scattering, we observe a strong deviation of the phonon population from equilibrium in disordered samples doped with ErAs nanodots at low temperature, signaling a departure from thermalization. This behavior occurs within finite phonon energy and wavevector windows, suggesting a localization-thermalization crossover. We support our observation by proposing a theoretical model for the effective phonon Hamiltonian in disordered superlattices, and showing that it can be mapped exactly to a disordered 1D Bose-Hubbard model with a known MBL phase. The large on-site repulsion qualitatively explains the experimental findings. Furthermore, our work provides mode-resolved experimental evidence of phonon localization, potentially extending the scope of MBL to disordered solid-state systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Interior structure of Saturn

The principal observational data that constrain interior models of Saturn are summarized, and why they are relevant is explained. The behavior of hydrogen, Saturn's major constituent, at pressures on the order of 0.1 to 10 Mbar and temperatures on the order of 10,000 K, is discussed. Possible behavior and distributions of minor constituents are also considered, along with processes for their transport. Saturn's external gravitational and magnetic fields are interpreted in terms of interior structure, and the relationship between atmospheric zonal flows and the deep interior is discussed. The constraint imposed by tidal evolution considerations is evaluated. Calculations for the thermal evolution of Saturn are presented, both with and without consideration of possible gravitational unmixing. Possible scenarios for Saturn's mode of origin and their implications for presently observed atmospheric abundances are discussed.

Hubbard, W. B.↗
DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

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

Further rotation reversal studies in C-Mod L-mode plasmas

Studies of core toroidal rotation reversal phenomenology in C-Mod deuterium L-mode plasmas have been expanded to include details of the dependences on plasma current and toroidal magnetic field. Rotation reversal occurs at a critical density, and universal scaling indicates that the product of ncritq95R ∼ BT/2, with ncrit in 1020/m3, R in m, and BT in T. Measurements in H and He plasmas exhibit similar behavior, including a connection with the linear Ohmic confinement/saturated Ohmic confinement transition and the cutoff for non-diffusive heat transport. Electron density and ion cyclotron range of frequencies power modulation experiments suggest that the collisionality ν* is a unifying parameter. Strong impurity puffing causes the critical density to increase, indicating that the situation is more complicated than only collisionality, perhaps involving the details of the effects of dilution on ion temperature gradient mode stability.

Physics↗
DOE OSTI2023

Edge radiated temperature fluctuations across confinement regime transitions in favorable and unfavorable drift configurations at ASDEX Upgrade

Abstract The physics behind the difference in heating power threshold for the low to high confinement (L–H) transition between favorable ion B × ∇ B drift (toward active X -point) and unfavorable ion B × ∇ B drift (away from active X -point) magnetic configurations is a longstanding open question. In this work we show differences in edge ( ρ p o l = 0.95 –1.0) turbulence in matched heating power favorable and unfavorable magnetic configuration discharges using a correlation electron cyclotron emission diagnostic to measure radiated temperature ( T r a d ) fluctuations. During power matched L-mode phases, the edge T r a d fluctuations have higher amplitude in the unfavorable configuration plasma as compared to the favorable configuration plasma. The lower fluctuation amplitude in favorable configuration is observed concomitant with increased E × B shear, as compared to the unfavorable case. Although this turbulence is different in amplitude, it is similar in radial and frequency structure between favorable and unfavorable configurations and grows to the weakly coherent mode during the I-mode phase of the unfavorable configuration discharge. A broadband pedestal fluctuation is seen during an inter-ELM H-mode period of the favorable configuration discharge.

Physics↗
DOE OSTI2024

Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa 2 Cu 3 O 6

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa 2 Cu 3 O 6 and discover significant magnetoelastic coupling in experimentally interesting Cu–O bond stretching optical modes [Ning et al., Phys. Rev. B 107, 045126 (2023)]. We extend this work by comparing Perdew–Burke–Ernzerhof and r2SCAN performances with corrections from the on-site Hubbard U and the D4 van der Waals (vdW) methods, aiming at further understanding on both the materials science side and the density functional side. We demonstrate the importance of vdW and self-interaction corrections for accurate first-principles YBa 2 Cu 3 O 6 lattice dynamics. Since r2SCAN by itself partially accounts for these effects, the good performance of r2SCAN is now more fully explained. Finally, in addition, the performances of the Tao–Mo series of meta-GGAs, which are constructed in a different way from the strongly constrained and appropriately normed (SCAN) meta-GGA and its revised version r2SCAN, are also compared and discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Response measurements for two building structures excited by noise from a large horizontal axis wind turbine generator

Window and wall acceleration measurements and interior noise measurements ere made for two different building structures during excitation by noise from the WTS-4 horizontal axis wind turbine generator operating in a normal power generation mode. With turbine noise input pulses resulted in acceleration pulses for the wall and window elements of the two tests buildings. Response spectra suggest that natural vibration modes of the structures are excited. Responses of a house trailer were substantially greater than those for a building of sturdier construction. Peak acceleration values correlate well with similar data for houses excited by flyover noise from commercial and military airplanes and helicopters, and sonic booms from supersonic aircraft. Interior noise spectra have peaks at frequencies corresponding to structural vibration modes and room standing waves; and the levels for particular frequencies and locations can be higher than the outside levels.

Hubbard, H. H.↗