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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Convert Widespread Paraelectric Perovskite to Ferroelectrics

While nature provides a plethora of perovskite materials, only a few exhibit large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the nonpolar CaTiO 3 (CTO) structure, limiting the scope of their applications. Based on the effective Hamiltonian model as well as first-principles calculations, we propose a general thin-film design method to stabilize the functional BiFeO 3 (BFO)- type structure, which is a common metastable structure in widespread CTO-type perovskite oxides. It is found that the improper antiferroelectricity in CTO-type perovskite and ferroelectricity in BFO-type perovskite have distinct dependences on mechanical and electric boundary conditions, both of which involve oxygen octahedral rotation and tilt. Thus the above difference can be used to stabilize the highly polar BFO-type structure in many CTO-type perovskite materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Robust preparation of ground state phases under noisy imaginary time evolution

Nonunitary state preparation protocols such as imaginary time evolution (ITE) offer substantial advantages relative to unitary ones, including the ability to prepare certain long-range correlated states more efficiently. Here, we ask whether such protocols are also robust to noise arising due to coupling to the environment. We consider a nonunitary ITE “circuit” subjected to a variety of noise models and investigate whether the resulting steady state remains in the same phase as the target state of the ITE at finite noise strength. Taking the one-dimensional quantum Ising model as a concrete example, we find that the ground-state order and associated phase transition persist in the presence of noise, provided the noise does not explicitly break the symmetry that protects the phase transition. That is, the noise must possess the protecting symmetry in a weak (or average) form. Our analysis is facilitated by a mapping to an effective Hamiltonian picture in a doubled Hilbert space. We discuss possible implications of these findings for quantum simulation on noisy quantum hardware. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

An operator-based approach to topological photonics

Abstract Recently, the study of topological structures in photonics has garnered significant interest, as these systems can realize robust, nonreciprocal chiral edge states and cavity-like confined states that have applications in both linear and nonlinear devices. However, current band theoretic approaches to understanding topology in photonic systems yield fundamental limitations on the classes of structures that can be studied. Here, we develop a theoretical framework for assessing a photonic structure’s topology directly from its effective Hamiltonian and position operators, as expressed in real space, and without the need to calculate the system’s Bloch eigenstates or band structure. Using this framework, we show that nontrivial topology, and associated boundary-localized chiral resonances, can manifest in photonic crystals with broken time-reversal symmetry that lack a complete band gap, a result that may have implications for new topological laser designs. Finally, we use our operator-based framework to develop a novel class of invariants for topology stemming from a system’s crystalline symmetries, which allows for the prediction of robust localized states for creating waveguides and cavities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

IOTA Run 2 Beam Dynamics Studies in Nonlinear Integrable Systems

Nonlinear integrable optics is a promising design approach for suppressing fast collective instabilities. To study it experimentally, a new storage ring, the Integrable Optics Test Accelerator (IOTA), was built at Fermilab. IOTA has recently completed its second scientific run, incorporating many hardware and instrumentation improvements. This report presents the results of the two integrable optics experiments - the quasi-integrable Henon-Heiles octupole system and the fully integrable Danilov-Nagaitsev system. We demonstrate tune spread and dynamic aperture in agreement with tracking simulations, and a stable crossing of the integer resonance. Based on recovered single-particle phase space dynamics, we show improved invariant jitter consistent with intended effective Hamiltonian. We conclude by outlining future plans and efforts towards proton studies and larger designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Infidelity Associated with Eliminating the Bus Resonator

This summer project started out to quantify the error associated with an approximate model of a superconducting circuit, where two qubits are dispersively coupled through a bus resonator. Understanding this error helps us decide if the approximate model is sufficient for the purpose of optimal control. We find out that the error of the approximate model covers up a nontrivial problem of the underlying circuit, which limits the fidelity of two-qubit gates under 99% for practical parameters. This suggests that high fidelity gates of this circuit cannot be achieved through optimal control alone, and changes of the parameters/design of the circuits appear necessary. Additionally, to carry out the algebra involved, a symbolic commutator algebra package HamMaker is developed in Julia. The package is capable of automating some difficult algebra in optimal control that previously had to be performed by hand. Within this work, HamMaker has been used to derived some simple but nontrivial corrections to the existing effective Hamiltonian.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Scalar QED with Rydberg atoms

We review recent suggestions to quantum simulate scalar electrodynamics (the lattice Abelian Higgs model) in $1+1$ dimensions with rectangular arrays of Rydberg atoms. We show that platforms made publicly available recently allow empirical explorations of the critical behavior of quantum simulators. We discuss recent progress regarding the phase diagram of two-leg ladders, effective Hamiltonian approaches and the construction of hybrid quantum algorithms targeting hadronization in collider physics event generators.

Meurice, Yannick↗
DOE OSTI2022

Variational Adiabatic Gauge Transformation on Real Quantum Hardware for Effective Low-Energy Hamiltonians and Accurate Diagonalization

Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their applicability to weak interactions. Here we introduce the Variational Adiabatic Gauge Transformation (VAGT), a nonperturbative hybrid quantum algorithm that can use nowadays quantum computers to learn the variational parameters of the unitary circuit that brings the Hamiltonian to either its block-diagonal or full-diagonal form. If a Hamiltonian can be diagonalized via a shallow quantum circuit, then VAGT can learn the optimal parameters using a polynomial number of runs. The accuracy of VAGT is tested through numerical simulations, as well as simulations on Rigetti and IonQ quantum computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

QCD analysis of Δ S = 0 hadronic parity violation

We present a QCD analysis of the effective weak Hamiltonian at hadronic energy scales for strangeness-nonchanging (ΔS = 0) hadronic processes. Performing a leading-order renormalization group analysis in QCD from the W to the O(2 GeV) energy scale, we derive the pertinent effective Hamiltonian for hadronic parity violation, including the effects of both neutral and charged weak currents. We compute the complete renormalization group evolution of all isosectors and the evolution through heavy-flavor thresholds for the first time. We show that the additional four-quark operators that enter below the W mass scale from QCD operator mixing effects form a closed set, and they result in a 12 x 12 anomalous dimension matrix. Computing the resulting effective Hamiltonian and comparing to earlier results, we affirm the importance of operator mixing effects and find, as an example, that the parity-violating pion-nucleon coupling constant, using the factorization Ansatz and an assessment of the pertinent quark charge of the nucleon in lattice QCD at the 2 GeV scale, is in better agreement with recent experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Constraining Hamiltonians from chiral effective field theory with neutron-star data

Multi-messenger observations of neutron stars (NSs) and their mergers have placed strong constraints on the dense-matter equation of state (EOS). The EOS, in turn, depends on microscopic nuclear interactions that are described by nuclear Hamiltonians. These Hamiltonians are commonly derived within chiral effective field theory (EFT). Ideally, multi-messenger observations of NSs could be used to directly inform our understanding of EFT interactions, but such a direct inference necessitates millions of model evaluations. This is computationally prohibitive because each evaluation requires us to calculate the EOS from a Hamiltonian by solving the quantum many-body problem with methods such as auxiliary-field diffusion Monte Carlo (AFDMC), which provides very accurate and precise solutions but at a significant computational cost. Additionally, we need to solve the stellar structure equations for each EOS which further slows down each model evaluation by a few seconds. In this work, we combine emulators for AFDMC calculations of neutron matter, built using parametric matrix models, and for the stellar structure equations, built using multilayer perceptron neural networks, with the PyCBC data-analysis framework to enable a direct inference of coupling constants in an EFT Hamiltonian using multi-messenger observations of NSs. We find that astrophysical data can provide informative constraints on two-nucleon couplings despite the high densities probed in NS interiors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Engineering an effective three-spin Hamiltonian in trapped-ion systems for applications in quantum simulation

Trapped-ion quantum simulators, in analog and digital modes, are considered a primary candidate to achieve quantum advantage in quantum simulation and quantum computation. The underlying controlled ion–laser interactions induce all-to-all two-spin interactions via the collective modes of motion through Cirac–Zoller or Mølmer–Sørensen schemes, leading to effective two-spin Hamiltonians, as well as two-qubit entangling gates. In this work, the Mølmer–Sørensen scheme is extended to induce three-spin interactions via tailored first- and second-order spin–motion couplings. The scheme enables engineering single-, two-, and three-spin interactions, and can be tuned via an enhanced protocol to simulate purely three-spin dynamics. Analytical results for the effective evolution are presented, along with detailed numerical simulations of the full dynamics to support the accuracy and feasibility of the proposed scheme for near-term applications. With a focus on quantum simulation, the advantage of a direct analog implementation of three-spin dynamics is demonstrated via the example of matter-gauge interactions in the U(1) lattice gauge theory within the quantum link model. The mapping of degrees of freedom and strategies for scaling the three-spin scheme to larger systems, are detailed, along with a discussion of the expected outcome of the simulation of the quantum link model given realistic fidelities in the upcoming experiments. The applications of the three-spin scheme go beyond the lattice gauge theory example studied here and include studies of static and dynamical phase diagrams of strongly interacting condensed-matter systems modeled by two- and three-spin Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Low-frequency and Moiré–Floquet engineering: A review

Highlights: • Review of theoretical and experimental advances in Floquet engineering. • Review of theories to derive effective Floquet Hamiltonians, with a focus on the low-frequency regime. • Review of the theoretical effects of light in Moiré materials. We review recent work on low-frequency Floquet engineering and its application to quantum materials driven by light, focusing on van der Waals systems hosting Moiré superlattices. These non-equilibrium systems combine the twist-angle sensitivity of the band structure with the flexibility of light drives. The frequency, amplitude, and polarization of light can be tuned in experimental setups, leading to platforms with on-demand properties. First, we review recent theoretical developments to derive effective Floquet Hamiltonians, emphasizing the low-frequency regime. We then review applications of some of these theories to study twisted graphene and transition metal dichalcogenide systems irradiated by light in free space and inside a waveguide. We study the changes induced in the quasienergies and steady-states, which can lead to topological transitions. Next, we consider van der Waals magnetic materials driven by low-frequency light pulses in resonance with the phonons. We discuss the phonon dynamics induced by the light and the resulting magnetic transitions from a Floquet perspective. We finish by outlining new directions for Moiré–Floquet engineering in the low-frequency regime and their relevance for technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mass-Energy Compensation Effect of 3$\alpha$ Hamiltonian

The 3α phenomenological model describes the structure of the carbon-12 nucleus as a cluster of three alpha particles. This model includes a pairwise α–α interaction and a three-body force. To fit the three-body potential, the 12 C data are used, while ensuring that the pair potential reproduces the α–α scattering data. Alternatively, the mass-energy compensation (MEC) effect can be used to simulate the effect of the three-body potential by adjusting the mass of the α particle within the effective-mass approach. We demonstrate the MEC effect for the 3α ground state by numerically solving the differential Faddeev equation, in which the α–α interaction is described by the Ali-Bodmer potential. The effective masses of α particles are evaluated for the ground and excited 0 + and bound 2 + states. Here, we demonstrate a coupling between the ground and first excited 0 + states, indicated by an anti-crossing of these energy levels in the energy–mass coordinates. A correspondence between the effective mass and a three-body potential is demonstrated. We discuss the results of the 0$^{+}_{2}$ calculations for various models of the α–α interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Effect of emitters on quantum state transfer in coupled cavity arrays

Over the last decade, conditions for perfect state transfer in quantum spin chains have been discovered and their experimental realizations addressed, as have their extensions to more complex geometries of coupled cavity-emitter arrays. In this paper we further consider such studies and situations in which quantum state transfer can occur with high fidelity, even when the cavity-cavity coupling rates and cavity-emitter interaction rates are comparable. This is accomplished through the development and use of a Monte Carlo approach to the inverse eigenvalue problem, which allows the determination of coupling rates which optimize quantum state transfer fidelity and subsequent time evolution of the polariton wave function through exact diagonalization of the resulting Jaynes-Cummings-Hubbard Hamiltonian. The effect of inhomogeneous emitter locations is also evaluated. Furthermore, our key results include the demonstration that our methodology can be used successfully to establish Hamiltonian parameters for high-fidelity state transfer in more general lattice geometries and excitation number sectors, and also a determination of the effects of fluctuations in those parameters about their optimal values.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Kondo effect and its destruction in heterobilayer transition metal dichalcogenides

Moiré structures, along with line-graph-based d -electron systems, represent a setting to realize flat bands. One form of the associated strong correlation physics is the Kondo effect. Here, we address the recently observed Kondo-driven heavy fermion state and its destruction in AB-stacked hetero-bilayer transition metal dichalcogenides, which can be controlled by the gate voltages. By studying an effective interacting Hamiltonian using the slave spin approach, we obtained a phase diagram with the total filling factor and the displacement field strength as the tunable parameters. In an extended range of the tunable displacement field, our numerical results show that the relative filling of the d orbital, which is associated with the highest moiré band from the MoTe 2 layer, is enforced to be ν d ≈ 1 by the interaction. This agrees with the experimental observation. We also argue that the observed high coherence temperature scale could be explained by the non-negligible bandwidth of the d orbital. Our results set the stage to address the amplified quantum fluctuations that the Kondo effect may produce in these structures and new regimes that the systems open up for Kondo-destruction quantum criticality. Published by the American Physical Society 2024

Xie, Fang (ORCID:000000021327767X)↗
DOE OSTI2024

Role of bath-induced many-body interactions in the dissipative phases of the Su-Schrieffer-Heeger model

The Su-Schrieffer-Heeger chain is a prototype example of a symmetry-protected topological insulator. Coupling it nonperturbatively to local thermal environments, either through the intercell or the intracell fermion tunneling elements, modifies the topological window. To understand this effect, we employ the recently developed reaction-coordinate polaron transform (RCPT) method, which allows treating system-bath interactions at arbitrary strengths. The effective system Hamiltonian, which is obtained via the RCPT, exposes the impact of the baths on the SSH chain through renormalization of tunneling elements and the generation of many-body interaction terms. By performing exact diagonalization and computing the ensemble geometric phase, a topological invariant, which is applicable even to systems at finite temperature, we distinguish the trivial band insulator (BI) from the topological insulator (TI) phases. Furthermore, through the RCPT mapping, we are able to pinpoint the main mechanism behind the extension of the parameter space for the TI or the BI phases (depending on the coupling scheme, intracell or intercell), which is the bath-induced, dimerized, many-body interaction. In conclusion, we also study the effect of on-site staggered potentials on the SSH phase diagram and discuss extensions of our method to higher dimensions.

1-dimensional systems↗
DOE OSTI2021

Green’s functions on a renormalized lattice: An improved method for the integer quantum Hall transition

Highlights: • Speed up of numerical calculations by exact renormalization group steps. • Practical approach to handle delicate scaling analysis. • Absence of evidence to prefer marginal corrections over power-law corrections. We introduce a performance-optimized method to simulate localization problems on bipartite tight-binding lattices. It combines an exact renormalization group step to reduce the sparseness of the original problem with the recursive Green’s function method. We apply this framework to investigate the critical behavior of the integer quantum Hall transition of a tight-binding Hamiltonian defined on a simple square lattice. In addition, we employ an improved scaling analysis that includes two irrelevant exponents to characterize the shift of the critical energy as well as the corrections to the dimensionless Lyapunov exponent. We compare our findings with the results of a conventional implementation of the recursive Green’s function method, and we put them into broader perspective in view of recent development in this field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗