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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Experimental Measurement of Out-of-Time-Ordered Correlators at Finite Temperature

Out-of-time-ordered correlators (OTOCs) are a key observable in a wide range of interconnected fields including many-body physics, quantum information science, and quantum gravity. Measuring OTOCs using near-term quantum simulators will extend our ability to explore fundamental aspects of these fields and the subtle connections between them. Here, we demonstrate an experimental method to measure OTOCs at finite temperatures and use the method to study their temperature dependence. These measurements are performed on a digital quantum computer running a simulation of the transverse field Ising model. Our flexible method, based on the creation of a thermofield double state, can be extended to other models and enables us to probe the OTOC’s temperature-dependent decay rate. Measuring this decay rate opens up the possibility of testing the fundamental temperature-dependent bounds on quantum information scrambling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Design, Control and Application of Next Generation Qubits

Design, Control and Application of Next Generation Qubits Arun Bansil, Northeastern University (Principal Investigator) Claudio Chamon, Boston University (Co-Investigator) Adrian Feiguin, Northeastern University (Co-Investigator) Liang Fu, MIT (Co-Investigator) Eduardo Mucciolo, Univ. of Central Florida (Co-Investigator) Qimin Yan, Temple University (Co-Investigator) The quest for developing technologies for manipulating and storing information quantum mechanically is currently led by approaches that include Josephson-junctions, ion-traps, and qubits generated by defect spins in solids. Topological qubits, however, are inherently more robust to decoherence by environmental effects, and should be able to sprint ahead once practical barriers have been overcome. At the present stage of the development of the field, it is important to explore a variety of architectures and materials beyond the conventional paradigms in order to seed breakthroughs toward building a scalable quantum computer. Our comprehensive theoretical research program involved four interconnected thrusts as follows. • A materials discovery effort in two-dimensional compounds in search of materials to support Majorana zero modes and defect structures suitable as qubits. • Exploration of architectures for topological quantum computation by investigating both superconducting Majorana qubits, and robust platforms for braiding with new “meta-materials” built of arrays of Majorana qubits. • Investigation of properties of hybrid metal-organic qubits based on transition-metal centers in graphene, and molecular crystals of polyaromatic complexes with embedded transition-metal atoms. • Development of tensor-network and semiclassical approaches to study decoherence in the presence of random and dispersive spin baths, and NV centers in diamond. The full spectrum of theoretical and numerical approaches was used to address the goals of this project including first-principles, density-matrix-renormalization group, tensor networks, and data-driven high-throughput approaches using materials database and machine-learning.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tuning the Chern number in quantum anomalous Hall insulators

A quantum anomalous Hall (QAH) state is a two-dimensional topological insulating state that has a quantized Hall resistance of h/(Ce 2 ) and vanishing longitudinal resistance under zero magnetic field (where h is the Planck constant, e is the elementary charge, and the Chern number C is an integer). The QAH effect has been realized in magnetic topological insulators and magic-angle twisted bilayer graphene. However, the QAH effect at zero magnetic field has so far been realized only for C = 1. Here we realize a well quantized QAH effect with tunable Chern number (up to C = 5) in multilayer structures consisting of alternating magnetic and undoped topological insulator layers, fabricated using molecular beam epitaxy. The Chern number of these QAH insulators is determined by the number of undoped topological insulator layers in the multilayer structure. Moreover, we demonstrate that the Chern number of a given multilayer structure can be tuned by varying either the magnetic doping concentration in the magnetic topological insulator layers or the thickness of the interior magnetic topological insulator layer. We develop a theoretical model to explain our experimental observations and establish phase diagrams for QAH insulators with high, tunable Chern number. Furthermore, the realization of such insulators facilitates the application of dissipationless chiral edge currents in energy-efficient electronic devices, and opens up opportunities for developing multi-channel quantum computing and higher-capacity chiral circuit interconnects.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗
DOE OSTI2023

Geometry and Strings 2023

The proposal details plans for an upcoming meeting as part of the annual Geometry and Strings conference series. This series was formerly known as the ``F-theory'' conference series and has since broadened to include more general approaches to high energy physics centered on geometry, quantum field theory and string theory. The University of Pennsylvania has agreed to host the 2023 installment of the conference, which will take place on the UPenn campus in March 2023. The main thrust of the activities will center on several interconnected areas within the subject, including: The Swampland Program in quantum gravity and its geometric manifestations. The Geometric Engineering Program in string theory and its application to numerous question in quantum field theory. The Generalized Symmetries Program in quantum field theory and string theory. The Machine Learning Program aimed at understanding the large number of vacua present in string theory. The conference will adhere to a code of conduct aimed at making the event accessible to all participants. Additionally, particular attention will be paid to having a balanced mix of junior, mid-level and senior speakers from diverse backgrounds.

Lust, Dieter↗
DOE OSTI2022

Ion Coulomb Crystals in Storage Rings for Quantum Information Science

Quantum information science is a growing field that promises to take computing into a new age of higher performance and larger scale computing as well as being capable of solving problems classical computers are incapable of solving. The outstanding issue in practical quantum computing today is scaling up the system while maintaining interconnectivity of the qubits and low error rates in qubit operations to be able to implement error correction and fault-tolerant operations. Trapped ion qubits offer long coherence times that allow error correction. However, error correction algorithms require large numbers of qubits to work properly. We can potentially create many thousands (or more) of qubits with long coherence states in a storage ring. For example, a circular radio-frequency quadrupole, which acts as a large circular ion trap and could enable larger scale quantum computing. Such a Storage Ring Quantum Computer (SRQC) would be a scalable and fault tolerant quantum information system, composed of qubits with very long coherence lifetimes. With computing demands potentially outpacing the supply of high-performance systems, quantum computing could bring innovation and scientific advances to particle physics and other DOE supported programs. Increased support of R$\&$D in large scale ion trap quantum computers would allow the timely exploration of this exciting new scalable quantum computer. The R$\&$D program could start immediately at existing facilities and would include the design and construction of a prototype SRQC. We invite feedback from and collaboration with the particle physics and quantum information science communities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Non-perturbative BRST symmetry and the spectral structure of the ghost propagator

In BRST-quantised Yang-Mills theory the existence of BRST symmetry imposes significant constraints on the analytic structure of the continuum theory. In particular, the presence of this symmetry in the non-perturbative regime implies that any on-shell state with vanishing norm must have an associated partner state with identical mass, but negative inner product. In this work we demonstrate that for quantum chromodynamics (QCD) this constraint gives rise to an interconnection between the ghost and gluon spectra, and in doing so provides a non-trivial test of whether BRST symmetry is realised non-perturbatively. By analysing infrared lattice data for the minimal Landau gauge ghost propagator in pure SU(3) Yang-Mills theory, and comparing this with previous results for the gluon propagator, we show that this interconnection is violated, and hence conclude that continuum and current lattice formulations of Yang-Mills theory in Landau gauge represent two distinct realisations of the theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2023

Distributed Quantum Processing via Integrated Regional Quantum Networks Using Free-Space Optical Links

The landscape for quantum computing is rapidly evolving with the development of quantum computers and the emergence of future science enabling applications being pursued in many areas, such as distributed quantum computing, hybrid computing scenarios that require cooperatively networked quantum and classical computing assets and more. Quantum networking is also advancing with multiple regional quantum networks and testbeds maturing across the nation. These quantum networking testbeds typically include multiple access points with a heterogeneous mixture of capabilities interconnected by fiber spanning anywhere from tens to hundreds of kilometers; many such networks incorporate a classical networking framework. Alongside these connectivity advancements in the infrastructure, there is quantum sensing device and component technology maturation that is serving to expand the body of quantum networking scenarios that are presently possible and redefining the quantum- enabled future. Bridging the present collective progress in quantum computing and quantum networking will enable the next era of purposeful advancements for national priority use-cases for the benefit of science. One such use-case is enabling future quantum computing applications via integrated regional quantum networking infrastructure in neighboring locations like New York and Maryland, both states are home to robust classical and quantum networking capabilities. To enable near-term distributed quantum computing applications via the practical integration of regional quantum networking infrastructure, free-space optical links via satellite communications will be essential to avoid the exponential loss commonly observed with fiber implementations. There is both an urgent need and a practical justification for pursuing such space-based integration scope now.

Harry Shaw↗
DOE OSTI2024

Solving differential‐algebraic equations in power system dynamic analysis with quantum computing

Abstract Power system dynamics are generally modeled by high dimensional non‐linear differential‐algebraic equations (DAEs) given a large number of components forming the network. These DAEs' complexity can grow exponentially due to the increasing penetration of distributed energy resources, whereas their computation time becomes sensitive due to the increasing interconnection of the power grid with other energy systems. This paper demonstrates the use of quantum computing algorithms to solve DAEs for power system dynamic analysis. We leverage a symbolic programming framework to equivalently convert the power system's DAEs into ordinary differential equations (ODEs) using index reduction methods and then encode their data into qubits using amplitude encoding. The system non‐linearity is captured by Hamiltonian simulation with truncated Taylor expansion so that state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can solve the power system's DAEs accurately with a computational complexity polynomial in the logarithm of the system dimension. We also illustrate the use of recent advanced tools in scientific machine learning for implementing complex computing concepts, that is, Taylor expansion, DAEs/ODEs transformation, and quantum computing solver with abstract representation for power engineering applications.

computational complexity↗
DOE OSTI2022

Quantum states of cylindrical surface charge density for modeling plasmonic circuit elements: Nanowires, nanorods, cavities, and waveguides

Nanostructures in the form of ellipsoids, prolate spheroids, rings, and cylinders are known to exhibit resonant surface and cavity modes with applications in nanophotonics and plasmonics and, more recently, in novel quantum experiments, in which control of plasmons and their interactions with plasmons, photons, phonons, excitons, and quantum emitters are desired. Nanorods and nanowires are examples of plasmonic structures with spectral properties of potential use as interconnects and circuit components. Additionally, estimates of the surface properties of these components are needed in circuit design and integrated systems. Here, we present a quantum Hamiltonian for the cylindrical surface charge density. We then study the photon excitation of plasmons on the cylindrical surface and calculate their scattering and radiative decay rate. Nonradiative decay of plasmons induces an efficient heating of the nanoparticle and can photoacoustically excite mechanical oscillations. Computational calculations are also presented for the plasmonic modes and the ensuing excitations of nanomechanical eigenmodes of nanoparticles with near-cylindrical symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Frequency-bin photonic quantum information

Discrete frequency modes, or bins, present a blend of opportunities and challenges for photonic quantum information processing. Frequency-bin-encoded photons are readily generated by integrated quantum light sources, naturally high-dimensional, stable in optical fiber, and massively parallelizable in a single spatial mode. Yet quantum operations on frequency-bin states require coherent and controllable multifrequency interference, making them significantly more challenging to manipulate than more traditional spatial degrees of freedom. In this mini-review, we describe recent developments that have transformed these challenges and propelled frequency bins forward. Focusing on sources, manipulation schemes, and detection approaches, we introduce the basics of frequency-bin encoding, summarize the state of the art, and speculate on the field’s next phases. Given the combined progress in integrated photonics, high-fidelity quantum gates, and proof-of-principle demonstrations, frequency-bin quantum information is poised to emerge from the lab and leave its mark on practical quantum information processing—particularly in networking where frequency bins offer unique tools for multiplexing, interconnects, and high-dimensional communications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Superconducting neural networks with disordered Josephson junction array synaptic networks and leaky integrate-and-fire loop neurons

Fully coupled randomly disordered recurrent superconducting networks with additional open-ended channels for inputs and outputs are considered the basis to introduce a new architecture to neuromorphic computing in this work. Various building blocks of such a network are designed around disordered array synaptic networks using superconducting devices and circuits as an example, while emphasizing that a similar architectural approach may be compatible with several other materials and devices. A multiply coupled (interconnected) disordered array of superconducting loops containing Josephson junctions [equivalent to superconducting quantum interference devices (SQUIDs)] forms the aforementioned collective synaptic network that forms a fully recurrent network together with compatible neuron-like elements and feedback loops, enabling unsupervised learning. This approach aims to take advantage of superior power efficiency, propagation speed, and synchronizability of a small world or a random network over an ordered/regular network. Additionally, it offers a significant factor of increase in scalability. Here, a compatible leaky integrate-and-fire neuron made of superconducting loops with Josephson junctions is presented, along with circuit components for feedback loops as needed to complete the recurrent network. Several of these individual disordered array neural networks can further be coupled together in a similarly disordered way to form a hierarchical architecture of recurrent neural networks that is often suggested as similar to a biological brain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Architectural scaling tradeoffs in modular 3D bosonic quantum processors

We propose a modular three-dimensional bosonic quantum processor built from repeatable coupled-cavity modules linked by configurable interconnect networks. Using hardware-motivated graph-theoretic measures, we compare nearest-neighbor, hub-based, and hybrid architectures in terms of interconnect count, communication distance, resource concentration, and implementation complexity. Rather than identifying a universally optimal topology, our analysis shows how these architectures redistribute the costs of scaling, including wiring and port requirements, nonlocal communication distance, exposure to shared resources, routing bottlenecks, and scheduling overhead. Case studies of a \(3\times3\) processor and a larger hierarchical architecture further distinguish finite-size performance from asymptotic scaling. The resulting framework provides a systematic basis for evaluating modular three-dimensional bosonic processors and for identifying the device-level parameters required for quantitative hardware design.

Zhu, Shaojiang [Fermilab] (ORCID:0000000293180092)↗
DOE OSTI2024

Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

HPC4Mfg with Samsung: Making semiconductor devices cool through HPC ab initio simulations

For decades, the semiconductor technology has followed the Moore’s law, making newer devices more powerful and energy efficient. Recently, however, it has reached a point where the performance and the energy efficiency of the device do not improve with the shrinking device size. One of the fundamental reasons of this deviation from the past trend is the interconnect resistance, which becomes larger with the shrinking size. The devices size is so small that the quantum mechanical effects can no longer be ignored and the traditional continuum simulation tools such as TCAD become inadequate. In this project, Samsung Semiconductor Inc. and Lawrence Berkeley National Laboratory has collaborated to perform first of kind device-scale ab initio simulations to optimize materials and interconnect morphology to minimize interconnect resistance. We have tested the use of LS3DF method and the PEtot_trans approach on top of the folded spectrum method (FSM) Escan code to calculate the scattering state, and to study various effects influence the interconnect conductivity. We found that, the LS3DF can be used to calculate such metallic system. On the other hand, the use of Escan code to solve the linear equation is not practical due to the slow convergence. We have implemented a Chebyshev filter technique to calculate a few hundred eigen states near the scattering state energy E, then use these eigen states as preconditioner to solve the linear equation. We have used this approach to study the different factors which affect the interconnect conductivity, including the shape, the point defect, the temperature, and the grain boundary.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1995

High Performance Parallel Computational Nanotechnology

At a recent press conference, NASA Administrator Dan Goldin encouraged NASA Ames Research Center to take a lead role in promoting research and development of advanced, high-performance computer technology, including nanotechnology. Manufacturers of leading-edge microprocessors currently perform large-scale simulations in the design and verification of semiconductor devices and microprocessors. Recently, the need for this intensive simulation and modeling analysis has greatly increased, due in part to the ever-increasing complexity of these devices, as well as the lessons of experiences such as the Pentium fiasco. Simulation, modeling, testing, and validation will be even more important for designing molecular computers because of the complex specification of millions of atoms, thousands of assembly steps, as well as the simulation and modeling needed to ensure reliable, robust and efficient fabrication of the molecular devices. The software for this capacity does not exist today, but it can be extrapolated from the software currently used in molecular modeling for other applications: semi-empirical methods, ab initio methods, self-consistent field methods, Hartree-Fock methods, molecular mechanics; and simulation methods for diamondoid structures. In as much as it seems clear that the application of such methods in nanotechnology will require powerful, highly powerful systems, this talk will discuss techniques and issues for performing these types of computations on parallel systems. We will describe system design issues (memory, I/O, mass storage, operating system requirements, special user interface issues, interconnects, bandwidths, and programming languages) involved in parallel methods for scalable classical, semiclassical, quantum, molecular mechanics, and continuum models; molecular nanotechnology computer-aided designs (NanoCAD) techniques; visualization using virtual reality techniques of structural models and assembly sequences; software required to control mini robotic manipulators for positional control; scalable numerical algorithms for reliability, verifications and testability. There appears no fundamental obstacle to simulating molecular compilers and molecular computers on high performance parallel computers, just as the Boeing 777 was simulated on a computer before manufacturing it.

Saini, Subhash↗
DOE OSTI2023

Prospects and applications of on-chip lasers

Abstract Integrated silicon photonics has sparked a significant ramp-up of investment in both academia and industry as a scalable, power-efficient, and eco-friendly solution. At the heart of this platform is the light source, which in itself, has been the focus of research and development extensively. This paper sheds light and conveys our perspective on the current state-of-the-art in different aspects of application-driven on-chip silicon lasers. We tackle this from two perspectives: device-level and system-wide points of view. In the former, the different routes taken in integrating on-chip lasers are explored from different material systems to the chosen integration methodologies. Then, the discussion focus is shifted towards system-wide applications that show great prospects in incorporating photonic integrated circuits (PIC) with on-chip lasers and active devices, namely, optical communications and interconnects, optical phased array-based LiDAR, sensors for chemical and biological analysis, integrated quantum technologies, and finally, optical computing. By leveraging the myriad inherent attractive features of integrated silicon photonics, this paper aims to inspire further development in incorporating PICs with on-chip lasers in, but not limited to, these applications for substantial performance gains, green solutions, and mass production.

Zhou, Zhican↗
DOE OSTI2024

Emergent flat band and topological Kondo semimetal driven by orbital-selective correlations

Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in d-electron-based systems with crystalline lattices that feature destructive electronic interference, where they are often topological. Such flat bands, though, are generically located far away from the Fermi energy, which limits their capacity to partake in the low-energy physics. Here we show that electron correlations produce emergent flat bands that are pinned to the Fermi energy. We demonstrate this effect within a Hubbard model, in the regime described by Wannier orbitals where an effective Kondo description arises through orbital-selective Mott correlations. Moreover, the correlation effect cooperates with symmetry constraints to produce a topological Kondo semimetal. Our results motivate a novel design principle for Weyl Kondo semimetals in a new setting, viz.d-electron-based materials on suitable crystal lattices, and uncover interconnections among seemingly disparate systems that may inspire fresh understandings and realizations of correlated topological effects in quantum materials and beyond.

74 ATOMIC AND MOLECULAR PHYSICS↗