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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Evaluation of phase shifts for nonrelativistic elastic scattering using quantum computers

Simulations of scattering processes are essential in understanding the physics of our universe. Computing relevant scattering quantities from ab initio methods is extremely difficult on classical devices because of the substantial computational resources needed. Here, this work reports the development of an algorithm that makes it possible to obtain phase shifts for generic nonrelativistic elastic scattering processes on a quantum computer. This algorithm is based on extracting phase shifts from the direct implementation of the real-time evolution. The algorithm is improved by a variational procedure making it more accurate and resistant to the quantum noise. The reliability of the algorithm is first demonstrated by means of classical numerical simulations for different potentials and later tested on existing quantum hardware, specifically on IBM quantum processors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Does Carrier Envelope Phase Affect the Ionization Site in a Neutral Diatomic Molecule?

A recent work shows how to extract the ionization site of a neutral diatomic molecule by comparing Quantum Trajectory Monte Carlo (QTMC) simulations with experimental measurements of the final electron momenta distribution. This method was applied to an experiment using a 40-femtosecond infrared pulse, finding that a downfield atom is roughly twice as likely to be ionized as an upfield atom in a neutral nitrogen molecule. However, an open question remains as to whether an assumption of the zero carrier envelope phase (CEP) used in the above work is still valid for short, few-cycle pulses where the CEP can play a large role. Given experimentalists’ limited control over the CEP and its dramatic effect on electron momenta after ionization, it is desirable to see what influence the CEP may have in determining the ionization site. In this paper, we employ QTMC techniques to simulate strong-field ionization and electron propagation from neutral N2 using an intense 6-cycle laser pulse with various CEP values. Comparing simulated electron momenta to experimental data indicates that the ratio of down-to-upfield ions remains roughly 2:1 regardless of the CEP. This confirms that the ionization site of a neutral molecule is determined predominantly by the laser frequency and intensity, as well as the ground-state molecular wavefunction, and is largely independent of the CEP.

Schimmoller, Alex↗
DOE OSTI2021

Controlled Organization of Inorganic Materials Using Biological Molecules for Activating Therapeutic Functionalities

Precise control over the assembly of biocompatible three-dimensional (3D) nanostructures would allow for programmed interactions within the cellular environment. Nucleic acids can be used as programmable crosslinkers to direct the assembly of quantum dots (QDs) and tuned to demonstrate different interparticle binding strategies. In this work, morphologies of self-assembled QDs are evaluated via gel electrophoresis, transmission electron microscopy, small-angle X-ray scattering, and dissipative particle dynamics simulations, with all results being in good agreement. The controlled assembly of 3D QD organizations is demonstrated in cells via the colocalized emission of multiple assembled QDs, and their immunorecognition is assessed via enzyme-linked immunosorbent assays. RNA interference inducers are also embedded into the interparticle binding strategy to be released in human cells only upon QD assembly, which is demonstrated by specific gene silencing. The programmability and intracellular activity of QD assemblies offer a strategy for nucleic acids to imbue the structure and therapeutic function into the formation of complex networks of nanostructures, while the photoluminescent properties of the material allow for optical tracking in cells in vitro.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient, Predictive Tomography of Multi-Qubit Quantum Processors

After decades of R&D, quantum computers comprising more than 2 qubits are appearing. If this progress is to continue, the research community requires a capability for precise characterization (“tomography”) of these enlarged devices, which will enable benchmarking, improvement, and finally certification as mission-ready. As world leaders in characterization -- our gate set tomography (GST) method is the current state of the art – the project team is keenly aware that every existing protocol is either (1) catastrophically inefficient for more than 2 qubits, or (2) not rich enough to predict device behavior. GST scales poorly, while the popular randomized benchmarking technique only measures a single aggregated error probability. This project explored a new insight: that the combinatorial explosion plaguing standard GST could be avoided by using an ansatz of few-qubit interactions to build a complete, efficient model for multi-qubit errors. We developed this approach, prototyped it, and tested it on a cutting-edge quantum processor developed by Rigetti Quantum Computing (RQC), a US-based startup. We implemented our new models within Sandia’s PyGSTi open-source code, and tested them experimentally on the RQC device by probing crosstalk. We found two major results: first, our schema worked and is viable for further development; second, while the Rigetti device is indeed a “real” 8-qubit quantum processor, its behavior fluctuated significantly over time while we were experimenting with it and this drift made it difficult to fit our models of crosstalk to the data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

The nuclear–electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born–Oppenheimer approximation. In this work, we present a strategy to implement the NEO method for periodic electronic structure calculations, particularly focused on multicomponent density functional theory (DFT). The NEO-DFT method is implemented in an all-electron electronic structure code, FHI-aims, using a combination of analytical and numerical integration techniques as well as a resolution of the identity scheme to enhance computational efficiency. After validating this implementation, proof-of-concept applications are presented to illustrate the effects of quantized protons on the physical properties of extended systems, such as two-dimensional materials and liquid–semiconductor interfaces. Specifically, periodic NEO-DFT calculations are performed for a trans-polyacetylene chain, a hydrogen boride sheet, and a titanium oxide–water interface. The zero-point energy effects of the protons as well as electron–proton correlation are shown to noticeably impact the density of states and band structures for these systems. These developments provide a foundation for the application of multicomponent DFT to a wide range of other extended condensed matter systems.

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

Floquet band engineering and topological phase transitions in 1T’ transition metal dichalcogenides

Using ab initio tight-binding approaches, we investigate Floquet band engineering of the 1T' phase of transition metal dichalcogenides (MX 2 , M = W, Mo and X = Te, Se, S) monolayers under the irradiation with circularly polarized light. Furthermore, our first principles calculations demonstrate that light can induce important transitions in the topological phases of this emerging materials family. For example, upon irradiation, Te-based MX2 undergoes a phase transition from quantum spin Hall (QSH) semimetal to time-reversal symmetry broken QSH insulator with a nontrivial band gap of up to 92.5 meV. On the other hand, Se- and S-based MX 2 undergoes the topological phase transition from the QSH effect to the quantum anomalous Hall effect and into trivial phases with increasing light intensity. From a general perspective, this theoretical work brings further insight into non-equilibrium topological systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sampling on NISQ Devices: "Who’s the Fairest One of All?"

Modern NISQ devices are subject to a variety of biases and sources of noise that degrade the solution quality of computations carried out on these devices. A natural question that arises in the NISQ era, is how fairly do these devices sample ground state solutions. To this end, we run five fair sampling problems (each with at least three ground state solutions) that are based both on quantum annealing and, on the Grover Mixer, -QAOA algorithm for gate-based NISQ hardware. In particular, we use seven IBM Q devices, the Aspen-9 Rigetti device, the IonQ device, and three D-Wave quantum annealers. For each of the fair sampling problems, we measure the ground state probability, the relative fairness of the frequency of each ground state solution with respect to the other ground state solutions, and the aggregate error as given by each hardware provider. Overall, our results show that NISQ devices do not achieve fair sampling yet. Furthermore, we also observe differences in the software stack with a particular focus on compilation techniques that illustrate what work will still need to be done to achieve a seamless integration of frontend (i.e., quantum circuit description) and backend compilation.

Computer Science↗
DOE OSTI2023

An Inverse-Designed Nanophotonic Interface for Excitons in Atomically Thin Materials

Efficient nanophotonic devices are essential for applications in quantum networking, optical information processing, sensing, and nonlinear optics. Extensive research efforts have focused on integrating two-dimensional (2D) materials into photonic structures, but this integration is often limited by size and material quality. Here, we use hexagonal boron nitride (hBN), a benchmark choice for encapsulating atomically thin materials, as a waveguiding layer while simultaneously improving the optical quality of the embedded films. When combined with a photonic inverse design, it becomes a complete nanophotonic platform to interface with optically active 2D materials. Grating couplers and low-loss waveguides provide optical interfacing and routing, tunable cavities provide a large exciton-photon coupling to transition metal dichalcogenide (TMD) monolayers through Purcell enhancement, and metasurfaces enable the efficient detection of TMD dark excitons. This work paves the way for advanced 2D-material nanophotonic structures for classical and quantum nonlinear optics.

2D materials↗
DOE OSTI2023

Multipartite entanglement in the one-dimensional spin- 1 2 Heisenberg antiferromagnet

Multipartite entanglement refers to the simultaneous entanglement between multiple subsystems of a many-body quantum system. While multipartite entanglement can be difficult to quantify analytically, it is known that it can be witnessed through the quantum Fisher information (QFI), a quantity that can also be related to dynamical Kubo response functions. In this work, we first show that the finite temperature QFI can generally be expressed in terms of a static structure factor of the system, plus a correction that vanishes as T→0. This implies that the static structure factor witnesses multipartite entanglement near quantum critical points at temperatures below a characteristic energy scale of the system. Therefore, in systems with a known static structure factor, we can deduce finite temperature scaling of multipartite entanglement and low temperature entanglement depth without knowledge of the full dynamical response function of the system. This is particularly useful to study 1D quantum critical systems in which sub-power-law divergences can dominate entanglement growth, where the conventional scaling theory of the QFI breaks down. Furthermore, the 1D spin- 1 2 antiferromagnetic Heisenberg model is an important example of such a system, and we show that multipartite entanglement in the Heisenberg chain diverges nontrivially as ~ln(1/T) 3/2 . We verify these predictions with calculations of the QFI using conformal field theory and matrix product state simulations. Finally, we discuss the implications of our results for experiments to probe entanglement in quantum materials, comparing to neutron scattering data in KCuF 3 , a material well described by the Heisenberg chain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Using Reinforcement Learning to Optimize Quantum Circuits in thePresence of Noise

Many quantum computing frameworks currently use noise aware algorithms for implementing quantum circuits which do not scale efficiently as the size of the hardware architecture increases. As we move towards devices which utilize more qubits, it becomes increasing more important to map quantum circuits in a way that uses resources efficiently as well as maximizes the reliability of the results of that circuit. However, as the hardware increases to the point where Quantum supremacy is attainable, it will infeasible for a brute-force algorithm to find the most optimal circuit layout for circuits of medium to large depth sizes. To this end, we will to rely on reinforcement learning (RL) as a method of building quantum circuits based on observations of the noise characteristics in its environment. In this work, we create a working reinforcement learning environment in which an agent is able to make action which will build the class of circuits which creates the GHZ state. In addition to this, we also get preliminary results of the performance of a Deep Q Neural Network, which initially does not perform as well as we believe it can. In the future, we want to improve the performance of the agent and potentially generalize this environment to more classes of circuits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Systematic input scheme for many-boson Hamiltonians with applications to the two-dimensional 𝜙 4 theory

We develop a novel, systematic input scheme for many-boson Hamiltonians in order to solve field theory problems within the light-front Hamiltonian formalism via quantum computing. We present our discussion of this input scheme based on the light-front Hamiltonian of the two-dimensional ϕ 4 theory. In our input scheme, we employ a set of quantum registers, where each register encodes the occupation of a distinct boson mode as binaries. We squeeze the boson operators of each mode and present the Hamiltonian in terms of unique combinations of the squeezed-boson operators. We design the circuit modules for these unique combinations. Based on these circuit modules, we block encode the many-boson Hamiltonian utilizing the idea of quantum walk. For demonstration purposes, we present the spectral calculations of the Hamiltonian utilizing the hybrid quantum-classical symmetry-adapted quantum Krylov subspace diagonalization algorithm based on our input scheme, where the quantum computations are performed with the IBM Qiskit quantum simulator. The results of the hybrid calculations agree with exact results. Here, we can incorporate the input scheme in this work with the input scheme for many-fermion Hamiltonians; they jointly offer new pathways to solving the structure and dynamics of more general field theory problems on future fault-tolerant quantum computers.

Ab initio calculations↗
DOE OSTI2024

Saturation and Recurrence of Quantum Complexity in Random Local Quantum Dynamics

Quantum complexity is a measure of the minimal number of elementary operations required to approximately prepare a given state or unitary channel. Recently, this concept has found applications beyond quantum computing—in studying the dynamics of quantum many-body systems and the long-time properties of anti–de Sitter black holes. In this context, Brown and Susskind [] conjectured that the complexity of a chaotic quantum system grows linearly in time up to times exponential in the system size, saturating at a maximal value, and remaining maximally complex until undergoing recurrences at doubly exponential times. In this work, we prove the saturation and recurrence of complexity in two models of chaotic time evolutions based on (i) random local quantum circuits and (ii) stochastic local Hamiltonian evolution. Our results advance an understanding of the long-time behavior of chaotic quantum systems and could shed light on the physics of black-hole interiors. From a technical perspective, our results are based on establishing new quantitative connections between the Haar measure and high-degree approximate designs, as well as the fact that random quantum circuits of sufficiently high depth converge to approximate designs. Published by the American Physical Society 2024

Oszmaniec, Michał (ORCID:0000000249466835)↗
DOE OSTI2022

Control of electronic topology in a strongly correlated electron system

It is becoming increasingly clear that breakthrough in quantum applications necessitates materials innovation. In high demand are conductors with robust topological states that can be manipulated at will. This is what we demonstrate in the present work. We discover that the pronounced topological response of a strongly correlated “Weyl-Kondo” semimetal can be genuinely manipulated—and ultimately fully suppressed—by magnetic fields. We understand this behavior as a Zeeman-driven motion of Weyl nodes in momentum space, up to the point where the nodes meet and annihilate in a topological quantum phase transition. The topologically trivial but correlated background remains unaffected across this transition, as is shown by our investigations up to much larger fields. Our work lays the ground for systematic explorations of electronic topology, and boosts the prospect for topological quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Semicoherent symmetric quantum processes: Theory and applications

Discovering pragmatic and efficient approaches to construct ε-approximations of quantum operators such as real (imaginary) time-evolution propagators in terms of the basic quantum operations (gates) is challenging. Prior ε-approximations are invaluable, in that they enable the compilation of classical and quantum algorithm modeling of, e.g., dynamical and thermodynamic quantum properties. In parallel, symmetries are powerful tools concisely describing the fundamental laws of nature; the symmetric underpinnings of physical laws have consistently provided profound insights and substantially increased predictive power. In this work, we consider the interplay between the ε-approximate processes and the exact symmetries in a semicoherent context—where measurements occur at each logical clock cycle. Here we draw inspiration from Pascual Jordan's groundbreaking formulation of nonassociative, but commutative, symmetric algebraic form. Our symmetrized formalism is then applied in various domains such as quantum random walks, real-time evolutions, variational algorithm ansatzes, and efficient entanglement verification. Our work paves the way for a deeper understanding and greater appreciation of how symmetries can be used to control quantum dynamics in settings where coherence is a limited resource.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Giant g-factors and fully spin-polarized states in metamorphic short-period InAsSb/InSb superlattices

Abstract Realizing a large Landé g -factor of electrons in solid-state materials has long been thought of as a rewarding task as it can trigger abundant immediate applications in spintronics and quantum computing. Here, by using metamorphic InAsSb/InSb superlattices (SLs), we demonstrate an unprecedented high value of g ≈ 104, twice larger than that in bulk InSb, and fully spin-polarized states at low magnetic fields. In addition, we show that the g -factor can be tuned on demand from 20 to 110 via varying the SL period. The key ingredients of such a wide tunability are the wavefunction mixing and overlap between the electron and hole states, which have drawn little attention in prior studies. Our work not only establishes metamorphic InAsSb/InSb as a promising and competitive material platform for future quantum devices but also provides a new route toward g -factor engineering in semiconductor structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗
DOE OSTI2022

Ultra-broadband quadrature squeezing with thin-film lithium niobate nanophotonics

Squeezed light is a key quantum resource that enables quantum advantages for sensing, networking, and computing applications. The scalable generation and manipulation of squeezed light with integrated platforms are highly desired for the development of quantum technology with continuous variables. In this Letter, we demonstrate squeezed light generation with thin-film lithium niobate integrated photonics. Parametric down-conversion is realized with quasi-phase matching using ferroelectric domain engineering. With sub-wavelength mode confinement, efficient nonlinear processes can be observed with single-pass configuration. We measure 0.56 ± 0.09 dB quadrature squeezing (∼2.6 dB inferred on-chip). The single-pass configuration further enables the generation of squeezed light with large spectral bandwidth up to 7 THz. This work represents a significant step towards the on-chip implementation of continuous-variable quantum information processing.

Chen, Pao-Kang↗
DOE OSTI2025

Simulating Alpha Particles Incident on MKID Chips for Quantum Sensitivity Analysis

Superconducting quantum devices, such as microwave kinetic inductance detectors (MKIDs), are highly sensitive instruments used in quantum computing and advanced sensing technologies. However, their extreme sensitivity also makes them vulnerable to background noise from natural sources like radiation. One significant contributor to this noise is alpha particles emitted by 210Po, a radon decay daughter that accumulates on surfaces near the detector. This project investigates how alpha particles emitted from 210Po interact with MKID chips. These particles can deposit energy on the detector surface, disrupting its operation and generating false signals. Understanding the energy and behavior of these particles is crucial for improving the design and reliability of quantum devices. To explore this, we first modeled the decay chain starting from 210Pb to 210Po using differential equations. This allowed us to predict how the activity of alpha-emitting isotopes changes over time, reaching a steady state after about two years. Next, we simulated alpha particle interactions with the MKID chip using the Geant4 software toolkit. We built a detailed computer model of the detector housing, including the copper lid where alpha particles originate, the silicon chip, and a thin aluminum sensor layer. Alpha particles were emitted isotropically from just beneath the copper lid’s surface, mimicking natural decay conditions. The simulation tracked how these particles deposit energy on the chip, generating electron-hole pairs and phonons. The results provide insight into the behavior of the resultant electron-hole pairs and phonons, giving us a clear understanding of the energy deposition distribution on the chip. This work supports efforts to mitigate background noise in superconducting sensors, advancing their use in quantum computing and sensitive physics experiments.

Hall, Matthew [Fermilab; UCLA]↗