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DOE OSTI2024

Light-driven nanoscale vectorial currents

Controlled charge flows are fundamental to many areas of science and technology, serving as carriers of energy and information, as probes of material properties and dynamics and as a means of revealing or even inducing broken symmetries. Emerging methods for light-based current control offer particularly promising routes beyond the speed and adaptability limitations of conventional voltage-driven systems. However, optical generation and manipulation of currents at nanometre spatial scales remains a basic challenge and a crucial step towards scalable optoelectronic systems for microelectronics and information science. Here we introduce vectorial optoelectronic metasurfaces in which ultrafast light pulses induce local directional charge flows around symmetry-broken plasmonic nanostructures, with tunable responses and arbitrary patterning down to subdiffractive nanometre scales. Local symmetries and vectorial currents are revealed by polarization-dependent and wavelength-sensitive electrical readout and terahertz (THz) emission, whereas spatially tailored global currents are demonstrated in the direct generation of elusive broadband THz vector beams 17 . We show that, in graphene, a detailed interplay between electrodynamic, thermodynamic and hydrodynamic degrees of freedom gives rise to rapidly evolving nanoscale driving forces and charge flows under the extremely spatially and temporally localized excitation. These results set the stage for versatile patterning and optical control over nanoscale currents in materials diagnostics, THz spectroscopies, nanomagnetism and ultrafast information processing.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Establishing capabilities for quantum computing and simulations for energy applications

Quantum information science (QIS) is creating potential transformative opportunities to exploit intricate quantum mechanical phenomena in new ways for obtaining and processing information to advance many areas of science and engineering. Since the National Quantum Initiative Act was signed into law in 2018, developing QIS capability and competency is one of the most urgent tasks of DOE to make sure the US win the quantum race. The QIS contains four pillars: quantum computing, quantum simulations, quantum sensing, and quantum networking. To apply QIS in energy related applications, the key is to develop the capability of quantum computing & simulation tools. In this project, we propose to develop the capability of quantum computing and simulations at NETL to target fossil energy related problems. We will install a simulator (e. g. IBM qiskit) on the NETL supercomputer to simulate the environments of quantum computer. Based on the current available quantum algorithms for quantum chemistry, we will develop quantum computing codes to perform simulation which will focus on fossil energy sector challenges, including CO2 capture & conversion, sensing, and fuel conversion. We then will seek opportunities to run our codes on real quantum computers (such as IBM-Q, google Sycamore, etc.). Through this project, the new capability of quantum computing and simulations will be established at NETL. In addition, the NETL workforce in this area will be trained ready to conduct more complicated tasks in line with NETL missions to enhance the nation’s energy foundation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Demonstration of Quantum Energy Teleportation on Superconducting Quantum Hardware

Teleporting physical quantities to remote locations remains a key challenge for quantum information science and technology. Quantum teleportation has enabled the transfer of quantum information, but teleportation of quantum physical quantities has not yet been realized. Here we report the realization and observation of quantum energy teleportation on real superconducting quantum hardware. We achieve this by using several IBM superconducting quantum computers. The results are consistent with the exact solution of the theory and are improved by the mitigation of measurement error. Quantum energy teleportation requires only local operations and classical communication. Furthermore, our results provide a realistic benchmark that is fully achievable with current quantum computing and communication technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Single photon emitters in van der Waals solids for quantum photonics: materials, theory and molecular-scale characterization probes

Strong light–matter interactions in two-dimensional layered materials (2D materials) have attracted the interest of researchers from interdisciplinary fields for more than a decade now. A unique phenomenon in some 2D materials is their large exciton binding energies (BEs), increasing the likelihood of exciton survival at room temperature. It is this large BE that mediates the intense light–matter interactions of many of the 2D materials, particularly in their monolayer limit, where the interplay of excitonic phenomena poses a wealth of opportunities for high-performance optoelectronics and quantum photonics. Within quantum photonics, quantum information science (QIS) is growing rapidly, where photons are a promising platform for information processing due to their low-noise properties, excellent modal control, and long-distance propagation. A central element for QIS applications is a single photon emitter (SPE) source, where an ideal on-demand SPE emits exactly one photon at a time into a given spatiotemporal mode. Recently, 2D materials have shown practical appeal for QIS which is directly driven from their unique layered crystalline structure. This structural attribute of 2D materials facilitates their integration with optical elements more easily than the SPEs in conventional three-dimensional solid state materials, such as diamond and SiC. In this review article, we will discuss recent advances made with 2D materials towards their use as quantum emitters, where the SPE emission properties maybe modulated deterministically. Here, the use of unique scanning tunneling microscopy tools for the in-situ generation and characterization of defects is presented, along with theoretical first-principles frameworks and machine learning approaches to model the structure-property relationship of exciton–defect interactions within the lattice towards SPEs. Given the rapid progress made in this area, the SPEs in 2D materials are emerging as promising sources of nonclassical light emitters, well-poised to advance quantum photonics in the future.

2D layered materials↗

DOE OSTI2021

Sandia Academic Alliance Program Collaboration Report: 2020-2021 Accomplishments

University partnerships play an essential role in sustaining Sandia’s vitality as a national laboratory. The SAA is an element of Sandia’s broader University Partnerships program, which facilitates recruiting and research collaborations with dozens of universities annually. The SAA program has two three-year goals. SAA aims to realize a step increase in hiring results, by growing the total annual inexperienced hires from each out-of-state SAA university. SAA also strives to establish and sustain strategic research partnerships by establishing several federally sponsored collaborations and multi-institutional consortiums in science & technology (S&T) priorities such as autonomy, advanced computing, hypersonics, quantum information science, and data science. The SAA program facilitates access to talent, ideas, and Research & Development facilities through strong university partnerships. Earlier this year, the SAA program and campus executives hosted John Myers, Sandia’s former Senior Director of Human Resources (HR) and Communications, and senior-level staff at Georgia Tech, U of Illinois, Purdue, UNM, and UT Austin. These campus visits provided an opportunity to share the history of the partnerships from the university leadership, tours of research facilities, and discussions of ongoing technical work and potential recruiting opportunities. These visits also provided valuable feedback to HR management that will help Sandia realize a step increase in hiring from SAA schools. The 2020-2021 Collaboration Report is a compilation of accomplishments in 2020 and 2021 from SAA and Sandia’s valued SAA university partners.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

The connected wedge theorem and its consequences

In the AdS/CFT correspondence, bulk causal structure has consequences for boundary entanglement. In quantum information science, causal structures can be replaced by distributed entanglement for the purposes of information processing. In this work, we deepen the understanding of both of these statements, and their relationship, with a number of new results. Centrally, we present and prove a new theorem, the n-to-n connected wedge theorem, which considers n input and n output locations at the boundary of an asymptotically AdS 2+1 spacetime described by AdS/CFT. When a sufficiently strong set of causal connections exists among these points in the bulk, a set of n associated regions in the boundary will have extensive-in-N mutual information across any bipartition of the regions. The proof holds in three bulk dimensions for classical spacetimes satisfying the null curvature condition and for semiclassical spacetimes satisfying standard conjectures. The n-to-n connected wedge theorem gives a precise example of how causal connections in a bulk state can emerge from large-N entanglement features of its boundary dual. It also has consequences for quantum information theory: it reveals one pattern of entanglement which is sufficient for information processing in a particular class of causal networks. We argue this pattern is also necessary, and give an AdS/CFT inspired protocol for information processing in this setting. Our theorem generalizes the 2-to-2 connected wedge theorem proven in [3]. We also correct some errors in the proof presented there, in particular a false claim that existing proof techniques work above three bulk dimensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Quantum Computing for Biomedical Computational and Data Sciences: A Joint DOE-NIH Roundtable

The overlap of quantum computing and biomedical research, while less explored, presents significant near-term opportunities. The Department of Energy (DOE) and the National Institutes of Health (NIH) are interested in exploiting the DOE community’s capabilities and expertise in quantum computing to potentially advance biomedical research, targeting fundamental studies of biological and molecular structures, understanding of human health as well as mental and physical disorders and diseases, and deriving insights from clinical data. NIH’s approach to quantum computing is guided by its Strategic Plan for Data Science, emphasizing the importance of findable, accessible, interoperable, and reusable (FAIR) data assets, security and privacy of data, and efficient computing and storage. DOE’s Office of Science (SC), and more specifically the Advanced Scientific Computing Research (ASCR) program, supports quantum information science (QIS) research, contributing to a unique portfolio of quantum computing and communications expertise. This roundtable was assembled to consider the opportunities and challenges in the near-, medium-, and long-term at the intersection of quantum computing, data science, and biomedical research and how these could be addressed through inter-agency collaboration and multi-disciplinary partnerships.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

UNLOQ: UNderstanding coherence in Light-matter interfaces for Quantum Science (Final Technical Report)

The general goal of this project is to prepare next-generation quantum systems for novel quantum information science applications. Decades of research on quantum optics have provided revolutionary systems for manipulating atomic and photonic quantum coherence in transformative ways. Our hypothesis is that the next-generation quantum systems will come from nano-molecular quantum optics. Specifically, we are interested in coupling the electronic states of molecules or nanoparticles to the quantized radiation field inside an optical cavity to create a set of new photon-matter hybrid excitations, called polaritons. As opposed to atoms, the vibrational modes of molecules and nanoparticles provide new degrees of freedom to mediate the quantum transduction between electronic and photonic states, offering new ways to tune and ultimately control the quantum coherence of the integrated system. In this project we are interested in designing, fabricating, and characterizing the polaritons that arise from coupling CdSe nanoplatelets (NPLs) to a Fabry-Pérot optical cavity. Specific attention was paid to parameters of the system (cavity mode volume, quality factor, etc.) that would maximize the collective coupling strength. Through a combined theoretical and experimental approach, we were able to make important contributions to understanding NPL exciton-polariton photophysics including how to use cavity loss as a tunable parameter in order to manipulate the populations of the upper and lower polariton states. Finally, using state-of-the-art theoretical methods, we were able to show how the collective coupling of many molecular excitons in a cavity can protect polariton coherence from vibrationally-induced decoherence. In particular, for NPL-cavity polaritonic systems, the quantum coherence can be extended by over an order of magnitude at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Multi-purpose quantum laboratories from superconducting circuits

Superconducting circuits (SCs) are the cornerstone of modern quantum technology, enabling scalable computing through coherent control of macroscopic quantum states. Through a legacy that predates modern quantum computing, SCs have emerged as high-precision instruments for discovery. In this review, we highlight the role of SCs as general-purpose quantum laboratories, outlining the emerging landscape of correlated matter-circuit science. We review and unify the capabilities of superconducting quantum hardware across condensed matter, high energy and quantum information sciences. We trace the technical evolution of these architectures, illustrating how their foundational development has culminated in a toolkit for resolving the complexities of macroscopic quantum states.

Arora, Arpit [UCLA, Los Angeles (main); UCLA; Haim↗

DOE OSTI2022

Estimating the randomness of quantum circuit ensembles up to 50 qubits

Random quantum circuits have been utilized in the contexts of quantum supremacy demonstrations, variational quantum algorithms for chemistry and machine learning, and blackhole information. The ability of random circuits to approximate any random unitaries has consequences on their complexity, expressibility, and trainability. To study this property of random circuits, we develop numerical protocols for estimating the frame potential, the distance between a given ensemble and the exact randomness. Our tensor-network-based algorithm has polynomial complexity for shallow circuits and is high-performing using CPU and GPU parallelism. We study 1. local and parallel random circuits to verify the linear growth in complexity as stated by the Brown–Susskind conjecture, and; 2. hardware-efficient ansätze to shed light on its expressibility and the barren plateau problem in the context of variational algorithms. Our work shows that large-scale tensor network simulations could provide important hints toward open problems in quantum information science.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Coulomb Interaction-Driven Entanglement of Electrons on Helium

The generation and evolution of entanglement in many-body systems is an active area of research that spans multiple fields, from quantum information science to the simulation of quantum many-body systems encountered in condensed matter, subatomic physics, and quantum chemistry. Motivated by recent experiments exploring quantum information processing systems with electrons trapped above the surface of cryogenic noble gas substrates, we theoretically investigate the generation of entanglement between two electrons via their unscreened Coulomb interaction. The model system consists of two electrons confined in separate electrostatic traps that establish microwave-frequency quantized states of their motion. We compute the motional energy spectra of the electrons, as well as their entanglement, by diagonalizing the model Hamiltonian with respect to a single-particle Hartree product basis. We also compare our results with the predictions of an effective Hamiltonian. The computational procedure outlined here can be employed for device design and guidance of experimental implementations. In particular, the theoretical tools developed here can be used for fine-tuning and optimization of control parameters in future experiments with electrons trapped above the surface of superfluid helium or solid neon. Published by the American Physical Society 2024

Physics↗

DOE OSTI2025

A Quantum Leap for Dynamic Radiography

Dynamic radiography techniques have been instrumental in advancing the National Nuclear Security Administration's (NNSA) mission since WWII. This paper explores the transformative potential of quantum information science (QIS) to revolutionize dynamic radiography through enhanced image processing, tomographic reconstruction, statistics and uncertainty quantification (UQ), and artificial intelligence integration. By leveraging quantum algorithms to extract previously inaccessible information from existing datasets, this interdisciplinary approach promises unprecedented insights at the intersection of dynamic imaging, artificial intelligence, and quantum information technologies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Generation of scalable genuine multipartite Gaussian entanglement with a parametric amplifier network

Genuine multipartite entanglement is a valuable resource in quantum information science, as it exhibits inseparability across all possible bipartitions of a multimode quantum state. The large degree of quantum correlations can be exploited in various quantum information protocols, such as teleportation, dense coding, and quantum interferometry. Here, in this study, we propose a scheme to generate scalable genuine multipartite continuous-variable entangled states of light using a parametric amplifier network. We verify the presence of genuine quadripartite, hexapartite, and octapartite entanglement through a violation of the positive partial transpose criteria. Additionally, we use 𝛼-entanglement of formation to demonstrate the scalability of our approach to an arbitrary number of 2⁢𝑁 genuinely entangled parties by taking advantage of the symmetries present in our scheme.

Kim, Saesun [Univ. of Oklahoma, Norman, OK (United↗

DOE OSTI2023

Generation of entangled-photons by a quantum dot cascade source in polarized cavities: Using cavity resonances to boost signals and preserve the entanglements

Motivated by recent advances in the development of single photon emitters for quantum information sciences, here we design and formulate a quantum cascade model that describes cascade emission by a quantum dot (QD) in a cavity structure while preserving entanglement that stores information needed for single photon emission. The theoretical approach is based on a photonic structure that consists of two orthogonal cavities in which resonance with either the first or second of the two emitted photons is possible, leading to amplification and rerouting of the entangled light. The cavity–QD scheme uses a four-level cascade emitter that involves three levels for each polarization, leading to two spatially entangled photons for each polarization. By solving the Schrodinger equation, we identify the characteristic properties of the system, which can be used in conjunction with optimization techniques to achieve the “best” design relative to a set of prioritized criteria or constraints in our optical system. The theoretical investigations include an analysis of emission spectra in addition to the joint spectral density profile, and the results demonstrate the ability of the cavities to act as frequency filters for the photons that make up the entanglements and to modify entanglement properties. The results provide new opportunities for the experimental design and engineering of on-demand single photon sources.

Chemistry↗

DOE OSTI2024

Long‐range quantum energy teleportation and distribution on a hyperbolic quantum network

Abstract Teleporting energy to remote locations is new challenge for quantum information science and technology. Developing a method for transferring local energy in laboratory systems to remote locations will enable non‐trivial energy flows in quantum networks. From the perspective of quantum information engineering, we propose a method for distributing local energy to a large number of remote nodes using hyperbolic geometry. Hyperbolic networks are suitable for energy allocation in large quantum networks since the number of nodes grows exponentially. To realise long‐range quantum energy teleportation (QET), we propose a hybrid method of quantum state telepotation and QET. By transmitting local quantum information through quantum teleportation and performing conditional operations on that information, QET can theoretically be realized independent of geographical distance. The method we present will provide new insights into new applications of future large‐scale quantum networks and potential applications of quantum physics to information engineering.

Ikeda, Kazuki↗

DOE OSTI2025

Adiabatic cooling of planar motion in a Penning-trap ion crystal to sub-millikelvin temperatures

Two-dimensional planar ion crystals in a Penning trap are a platform for quantum information science experiments. However, the low-frequency planar modes of these crystals are not efficiently cooled by laser cooling, which can limit the utility of the drumhead modes for quantum information processing. Recently, it has been shown that nonlinear mode coupling can enhance the cooling of the low-frequency planar modes. Here, in this study, we demonstrate in numerical simulations that this coupling can be dynamically tuned by adiabatically changing the rotation frequency of the ion crystal during experiments. Furthermore, we show that this technique can, in addition, produce lower temperatures for the low-frequency planar modes via an adiabatic cooling process. This result allows cooling of the planar modes to sub-millikelvin temperatures, resulting in improved spectral resolution of the drumhead modes at experimentally relevant rotation frequencies, which is crucial for quantum information processing applications.

Johnson, Wes [Univ. of Colorado, Boulder, CO (Unit↗

DOE OSTI2024

Simulating strongly correlated molecules with a superconducting quantum processor

Many of the biggest challenges in expanding the nation’s access to clean and low-cost energy resources are fundamentally chemistry or materials challenges. An important case is the development of new catalysts for the up-conversion of cheap and readily available materials such as methane or water into materials suitable for use as a fuel such as methanol or oxygen. To understand and exploit such processes, computer simulations of chemical reactions provide a natural complement to experimental studies. Unfortunately, most catalytic reactions involve so-called “strongly correlated” molecules which are notoriously difficult to study with simulation algorithms that can be executed on existing (classical) computers. The recent growth in quantum information science offers an alternative potential route for simulating these difficult systems. As a result, an increasing number of computational chemists are becoming interested in quantum computing. At the same time, quantum information scientists have identified chemistry simulation as a possible first demonstration of a quantum computer providing an improvement over a classical computer. The objective of this project is to accurately simulate strongly correlated molecules on a quantum processor. To meet the high challenges of this objective, new hybrid quantum/classical algorithms will be co-designed with advanced quantum gate developments and computed on customized quantum hardware. Some of the developed techniques will be transferable to study other molecular systems, while the project as a whole will help define better strategies for advancing the quantum simulation of matter more generally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Influence of substituents on the vectorial difference static dipole upon excitation in synthetic bacteriochlorins

Organic dye aggregates have been shown to exhibit exciton delocalization in natural and synthetic systems. Such dye aggregates show promise in the emerging area of quantum information science (QIS). We believe that the difference static dipole (Δd) is an essential dye parameter in the development of molecular QIS systems. However, a foundational understanding of the structural factors influencing Δd remains elusive. Bacteriochlorins play a vital role in photosynthesis due to their exceptional photophysical properties. Therefore, bacteriochlorins are particularly suitable dyes for the construction of aggregate systems for QIS. Synthetic bacteriochlorins further offer stability and tunability via chemical modifications. Here, the influence of substituents on the Δd of monomeric (non-aggregated) dyes was investigated via density functional theory (DFT) and time-dependent (TD-)DFT in a set of 5-methoxybacteriochlorins progressively substituted with ethynyl, phenyl, and phenylethynyl substituents at the 3,13- and 3,13,15-positions of the macrocycle. Symmetrically substituted 5-methoxybacteriochlorins were shown to have the largest Δd. The increase in Δd in the series of dyes was largely due to changes in orientation of the static dipole upon excitation rather than large changes in magnitude. In addition, the transition dipole (μ) and the angle between Δd and μ (ζ) were calculated. Three 5-methoxybacteriochlorins with high predicted Δd and μ were synthesized and characterized spectroscopically. The trend in Δd values empirically determined using the solvatochromic Stokes shift method was comparable with the DFT calculations.

36 MATERIALS SCIENCE↗