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DOE OSTI2023

Nuclear–Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics

Simulating the nuclear–electronic quantum dynamics of large-scale molecular systems in the condensed phase is key for studying biologically and chemically important processes such as proton transfer and proton-coupled electron transfer reactions. Herein, the real-time nuclear–electronic orbital time-dependent density functional theory (RT-NEO-TDDFT) approach is combined with a hybrid quantum mechanical/molecular mechanical (QM/MM) strategy to enable the accurate description of coupled nuclear–electronic quantum dynamics in the presence of heterogeneous environments such as solvent or proteins. The densities of the electrons and quantum protons are propagated in real time, while the other nuclei are propagated classically on the instantaneous electron–proton vibronic surface. This approach is applied to phenol bound to lysozyme, intramolecular proton transfer in malonaldehyde, and nonequilibrium excited-state intramolecular proton transfer in o-hydroxybenzaldehyde. Furthermore, these examples illustrate that the RT-NEO-TDDFT framework, coupled with an atomistic representation of the environment, allows the simulation of condensed-phase systems that exhibit significant nuclear quantum effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Non-Markovian dynamics of quantum open systems embedded in a hybrid environment

Quantum systems of interest are typically coupled to several quantum channels (more generally environments). In this paper, we develop an exact stochastic Schrödinger equation for an open quantum system coupled to a hybrid environment containing both bosonic and fermionic particles. Such a stochastic differential equation may be obtained directly from a microscopic model through employing a classical complex Gaussian noise and a non-commutative fermionic noise to simulate the hybrid bath. As an immediate application of our developed stochastic approach, we show that the evolution of the reduced density matrix can be derived by taking the average over both the bosonic noise and the fermionic noise. Three specific examples are given in this paper to illustrate that the hybrid quantum trajectory is fully consistent with the standard quantum mechanics. Our examples also shed new light on the special features exhibited by the fermionic bath and bosonic bath. - Highlights: • Exact dynamic equation for quantum open system coupled to a hybrid bath is derived. • The equation is consistent with standard quantum mechanics. • The dynamic equation derived is useful in exploring non-Markovian features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

A Comprehensive Comparative Study of Active Learning Schemes for Nanophotonics Design

We present a benchmarking study of active learning (AL) schemes for designing planar multilayer nanophotonic metamaterials, where the design tasks are formulated as binary optimization problems. Different surrogate models, including factorization machine (FM), Gaussian process regression (GPR), and convolutional neural network (CNN), combined with different optimization methods, including exhaustive enumeration, discrete particle swarm optimization (DPSO), quantum annealing (QA), hybrid QA, and simulated annealing are studied. The benchmark cases investigated range from small problems with short binary lengths (N = 25) to large problems with N up to 100, focusing on the design of two classes of photonic structures, including antireflective coatings for the long-wavelength infrared region and transparent radiative coolers. For small problems, CNN coupled with DPSO in AL achieves the best performance. As N increases, FM with QA outperforms GPR and CNN. For FM-based AL, hybrid QA yields the best optimization results, particularly in high-dimensional cases (N = 100). These results demonstrate that the optimization method can significantly affect in AL performance as N increases, and that QA-based optimization can provide practical routes for mitigating the optimization bottleneck in high-dimensional problems.

Jung, Serang [Kyung Hee University, Korea]↗

DOE OSTI2026

Hybrid Oscillator-Qubit Quantum Processors: Instruction Set Architectures, Abstract Machine Models, and Applications

This tutorial offers a pedagogical guide to hybrid quantum processors that integrate discrete-variable (DV) qubits and continuous-variable (CV) oscillators. Aimed at computer scientists, engineers, and physicists, it provides an overview of the experimental, algorithmic, and architectural aspects of this novel and rapidly developing hardware model. Experimental realizations of this model include superconducting, trapped-ion, and neutral-atom platforms. By combining DV and CV components, hybrid oscillator-qubit processors enable a powerful new paradigm that offers complementary strengths for quantum control, error correction, computation, and simulation. Working toward the goal of a full-stack system connecting applications to CV-DV hardware, we define and formulate abstract machine models and instruction set architectures. These essential abstractions enable codesign of hardware and software, and resource estimation for exploring the potential of current and future hardware for computational and simulation tasks. Using these abstractions, we present both new and existing examples that illustrate the benefits of hybrid CV-DV processors relative to traditional DV-only hardware in computation as well as quantum simulation of physical models. Examples include algorithms for transferring states between DV and CV systems, performing the quantum Fourier transform, and simulation of lattice gauge theories. Relative to qubit-only hardware, the bosonic degrees of freedom natively available in hybrid architectures can substantially reduce the circuit complexity of simulations for physical models containing bosons. A key technique is the extension of quantum signal processing ideas to CV-DV systems. This work is intended to serve as a timely and comprehensive guide to this relatively unexplored yet promising approach to quantum computation and to provide a road map to guide future development.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Final Report: Hot Carrier Collection in Thin Film Silicon with Tailored Nanocrystalline/Amorphous Structure

This project developed, characterized, and perfected a new type of highly tunable nanocrystalline silicon (nc-Si:H) incorporating quantum confined silicon nanoparticles (SiNPs). A dual zone deposition process and system were developed and demonstrated. The depositions of SiNPs, the amorphous phase, and co-deposited material were characterized and optimized. Material design and interpretation of results were guided by new theoretical tools that examined both the electronic structure and carrier dynamics of this hybrid material. Heterojunction and p-i-n solar cells were demonstrated and characterized. Photo-thin-film-transistors allowed mobility to be studied as a function SiNP density in the films. Rapid (hot) transfer of carriers from the amorphous matrix to the quantum confined SiNPs was observed and connected to reduced photo-degradation. The results carry quantum confined Si dots from a novelty to materials that can be harnessed for PV and optoelectronic applications. The growth process is broadly extendable with alternative amorphous matrices, novel layered structures, and alternative NPs easily accessible. The hot carrier effects hold the potential for third generation photovoltaics.

14 SOLAR ENERGY↗

DOE OSTI2018

Spectral Properties and Possibilities of meso-Substituted BODIPY Usage in Sol–Gel Process and Materials

Hybrid materials based on organically modified silica with immobilized boron-dipyrrins (BODIPY) dyes were obtained. Spectral characteristics of the dyes were measured during the matrix formation and in obtained materials. It was stated, that immobilization does not affect the character of the absorption and fluorescence spectra of the dye, but due to the effect of fluorescent molecular rotor observed for meso-substituted BODIPY, the fluorescent quantum yields were found to increase during the matrix sealing. Quantum yield increase is linear for all of the investigated matrices except phenyl-substituted one, where the π-π interactions of the dye molecule with matrix could be observed. This effect could be used for fine control of the matrix formation process and leads to increase of the dye emission in the final material for further practical applications. All obtained hybrid materials were found to be stable upon UV light irradiation, hence immobilization enhance the stability of the dye in comparison with the BODIPY in organic solvents.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2016

Enhanced Ultraviolet Photon Capture in Ligand-Sensitized Nanocrystals

The small absorption cross sections (ϵ < 10 M -1 cm -1 ) characteristic of Laporte-forbidden transitions in the f-elements have limited the practical implementation of lanthanide nanoparticles in solar capture devices. And while various strategies designed to circumvent the problems of low f-f oscillator strengths have been investigated, comparatively little work has explored the utility of organic ligands with high absorption coefficients (ϵ ≈ 10 3 -10 5 M -1 cm -1 ) in sensitizing excited states in lanthanide nanocrystals. Here, we detail the photophysics of NaGd 1-x Eu x F 4 nanoparticles featuring surface display of the ligand 3,4,3-LI(1,2-HOPO), an aromatic antenna functioning as the terminal light absorber in this system. The result is a ligand-nanocrystal hybrid that converts UV (250-360 nm) light into red Eu(III) luminescence with an external quantum yield of 3.3%. Here, we analyze this sensitization process, responsible for a 10 4 -fold increase in luminescence relative to metal-centered excitation, through a quantitative treatment of energy transfer between ligand and metal states.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Spin-Dependent Electronic Dynamics in a Hybrid Nonresonance III–V/II–VI Heterostructure

The processes of electron spin dynamics in a hybrid nonresonance structure, which includes a layer of a diluted magnetic II–Mn–VI semiconductor and an asymmetric quantum well (QW) of a nonmagnetic III–V semiconductor, are experimentally studied. The nonresonance of the structure is determined by the fact that the level of the ground state of the magnetic layer falls into the range of the excited states of the nonmagnetic QW. The electron polarization in the ground thermalized state of QW is found not to depend on the magnetic part of the structure. However, the magnetic part affects the electron polarization in the excited state via spin injection from the magnetic semiconductor and the mixing of the electronic states of the magnetic and nonmagnetic subsystems of the structure. The possibility of controlling the polarization of an electron spin by carrier excitation toward the region of mixed states along with the absence of depolarizing influence of the magnetic semiconductor on carriers in the thermalized state of QW can be applied to design new spintronic devices along with those that use spin injection, optical orientation, and depolarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

A Multilevel Approach For SolvingLarge-Scale QUBO Problems With Noisy Hybrid Quantum Approximate Optimization

Quantum approximate optimization is one ofthe promising candidates for useful quantum computation,particularly in the context of finding approximate solutionsto Quadratic Unconstrained Binary Optimization (QUBO)problems. However, the existing quantum processing units(QPUs) are of relatively small size, and canonical mappingsof QUBO via the Ising model require one qubit per vari-able, rendering direct large-scale optimization infeasible.In classical optimization, a general strategy for addressingmany large-scale problems is via multilevel/multigrid meth-ods, where the large target problem is iteratively coarsenedand the global solution is constructed from multiple small-scale optimization runs. In this work, we experimentallytest how existing QPUs perform when used as a sub-solverwithin such a multilevel strategy. To this aim, we com-bine and extend (via additional classical processing steps)the recently proposed Noise-Directed Adaptive Remapping(NDAR) and Quantum Relax&Round (QRR) algorithms.We first demonstrate the effectiveness of our heuristicextensions on Rigetti’s superconducting transmon deviceAnkaa-2. We find approximate solutions to10instances offully connected82-qubit Sherrington-Kirkpatrick graphswith random integer-valued coefficients obtaining normal-ized approximation ratios (ARs) in the range∼0.98−1.0,and the same class with real-valued coefficients (ARs∼0.94−1.0). Then, we implement the extended NDAR andQRR algorithms as subsolvers in the multilevel algorithmfor6large-scale graphs with at most∼27,000variables.In practice, the QPU (with classical post-processing steps)is used to find approximate solutions to dozens of at most82-qubit problems, which are iteratively used to constructthe global solution. We observe that quantum optimizationresults are competitive in terms of the quality of solutionswhen compared to classical heuristics used as subsolverswithin the multilevel approach.Reproducibility: source code and data are available at[TBA upon acceptance]

quantum computing↗

DOE OSTI2025

Defining quantum-ready primitives for hybrid HPC-QC supercomputing: a case study in Hamiltonian simulation

As computational demands in scientific applications continue to rise, hybrid high-performance computing (HPC) systems integrating classical and quantum computers (HPC-QC) are emerging as a promising approach to tackling complex computational challenges. One critical area of application is Hamiltonian simulation, a fundamental task in quantum physics and other large-scale scientific domains. This paper investigates strategies for quantum-classical integration to enhance Hamiltonian simulation within hybrid supercomputing environments. By analyzing computational primitives in HPC allocations dedicated to these tasks, we identify key components in Hamiltonian simulation workflows that stand to benefit from quantum acceleration. To this end, we systematically break down the Hamiltonian simulation process into discrete computational phases, highlighting specific primitives that could be effectively offloaded to quantum processors for improved efficiency. Our empirical findings provide insights into system integration, potential offloading techniques, and the challenges of achieving seamless quantum-classical interoperability. We assess the feasibility of quantum-ready primitives within HPC workflows and discuss key barriers such as synchronization, data transfer latency, and algorithmic adaptability. These results contribute to the ongoing development of optimized hybrid solutions, advancing the role of quantum-enhanced computing in scientific research.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Demonstration of a quantum-classical coprocessing protocol for simulating nuclear reactions

Quantum computers hold great promise for exact simulations of nuclear dynamical processes (e.g., scattering and reactions), which are paramount to the study of nuclear matter at the limit of stability and in the formation of chemical elements in stars. However, quantum simulations of the unitary (real) time dynamics of fermionic many-body systems require a currently prohibitive number of reliable and long-lived qubits. Here we propose a co-processing algorithm for the simulation of real-time dynamics in which the time evolution of the spatial coordinates is carried out on a classical processor, while the evolution of the spin degrees of freedom is carried out on quantum hardware. We demonstrate this hybrid scheme with the simulation of two neutrons scattering at the Lawrence Berkeley National Laboratory's Advanced Quantum Testbed. After implementing error mitigation strategies to improve the accuracy of the algorithm in addition to a combination of circuit compression techniques and tomography as methods to elucidate the onset of decoherence, our results validate the principle of the proposed co-processing scheme. A generalization of this present scheme will open the way for (real-time) path integral simulations of nuclear scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Patternable Mesoporous Thin Film Quantum Materials via Block Copolymer Self-Assembly: An Emergent Technology?

Recent developments in quantum materials hold promise for revolutionizing energy and information technologies. The use of soft matter self-assembly, for example, by employing block copolymers (BCPs) as structure directing or templating agents, offers facile pathways toward quantum metamaterials with highly tunable mesostructures via scalable solution processing. Here, we report the preparation of patternable mesoporous niobium carbonitride-type thin film superconductors through spin-coating of a hybrid solution containing an amphiphilic BCP swollen by niobia sol precursors and subsequent thermal processing in combination with photolithography. Spin-coated as-made BCP-niobia hybrid thin films on silicon substrates after optional photolithographic definition are heated in air to produce a porous oxide, and subsequently converted in a multistep process to carbonitrides via treatment with high temperatures in reactive gases including ammonia. Grazing incidence small-angle X-ray scattering suggests the presence of ordered mesostructures in as-made BCP-niobia films without further annealing, consistent with a distorted alternating gyroid morphology that is retained upon thermal treatments. Wide-angle X-ray scattering confirms the synthesis of phase-pure niobium carbonitride nanocrystals with rock-salt lattices within the mesoscale networks. Electrical transport measurements of unpatterned thin films show initial exponential rise in resistivity characteristic of thermal activation in granular systems down to 12.8 K, at which point resistivity drops to zero into a superconducting state. Magnetoresistance measurements determine the superconducting upper critical field to be over 16 T, demonstrating material quality on par with niobium carbonitrides obtained from traditional solid-state synthesis methods. Here. we discuss how such cost-effective and scalable solution-based quantum materials fabrication approaches may be integrated into existing microelectronics processing, promising the emergence of a technology with tremendous academic and industrial potential by combining the capabilities of soft matter self-assembly with quantum materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Induced Superconducting Pairing in Integer Quantum Hall Edge States

Indium arsenide (InAs) near surface quantum wells (QWs) are promising for the fabrication of semiconductor–superconductor heterostructures given that they allow for a strong hybridization between the two-dimensional states in the quantum well and the ones in the superconductor. In this work, we present results for InAs QWs in the quantum Hall regime placed in proximity of superconducting NbTiN. We observe a negative downstream resistance with a corresponding reduction of Hall (upstream) resistance, consistent with a very high Andreev conversion. Further, we analyze the experimental data using the Landauer-Büttiker formalism, generalized to allow for Andreev reflection processes. We attribute the high efficiency of Andreev conversion in our devices to the large transparency of the InAs/NbTiN interface and the consequent strong hybridization of the QH edge modes with the states in the superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Q-IRIS: The Evolution of the IRIS Task-Based Runtime to Enable Classical-Quantum Workflows

Extreme heterogeneity in emerging HPC systems are starting to include quantum accelerators, motivating runtimes that can coordinate between classical and quantum workloads. We present a proof-of-concept hybrid execution framework integrating the IRIS asynchronous task-based runtime with the XACC quantum programming framework via the Quantum Intermediate Representation Execution Engine (QIR-EE). IRIS orchestrates multiple programs written in the quantum intermediate representation (QIR) across heterogeneous backends (including multiple quantum simulators), enabling concurrent execution of classical and quantum tasks. Although not a performance study, we report measurable outcomes through the successful asynchronous scheduling and execution of multiple quantum workloads. To illustrate practical runtime implications, we decompose a four-qubit circuit into smaller subcircuits through a process known as quantum circuit cutting, reducing per-task quantum simulation load and demonstrating how task granularity can improve simulator throughput and reduce queueing behavior -- effects directly relevant to early quantum hardware environments. We conclude by outlining key challenges for scaling hybrid runtimes, including coordinated scheduling, classical-quantum interaction management, and support for diverse backend resources in heterogeneous systems.

Miniskar, Narasinga Rao [ORNL] (ORCID:000000018259↗

DOE OSTI2020

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

The excited-state properties and photoinduced charge-transfer (CT) kinetics in a series of symmetrical and asymmetrical Zn- and Au-ligated meso–meso-connected bacteriochlorin (BChl) complexes are studied computationally. BChl derivatives, which are excellent near-IR absorbing chromophores, are found to play a central role in bacterial photosynthetic reaction centers but are rarely used in artificial solar energy harvesting systems. The optical properties of chemically linked BChl complexes can be tuned by varying the linking group and involving different ligated metal ions. We investigate charge transfer in BChl dyads that are either directly linked or through a phenylene ring (1,4- phenylene) and which are ligating Zn or Au ions. The directly linked dyads with a nearly perpendicular arrangement of the BChl units bear markedly different properties than phenylene linked dyads. In addition, we find that the dielectric dependence of the intramolecular CT rate is very strong in neutral Zn-ligated dyads, whereas cationic Au-ligated dyads show negligible dielectric dependence of the CT rate. Rate constants of the photo induced CT process are calculated at the semiclassical Marcus level and are compared to fully quantum mechanical Fermi’s golden rule based values. The rates are calculated using a screened range separated hybrid functional that offers a consistent framework for addressing environment polarization. We study solvated systems in two solvents of a low and a high scalar dielectric constant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Neural simulation-based inference of the Higgs trilinear self-coupling via off-shell Higgs production

One of the forthcoming major challenges in particle physics is the experimental determination of the Higgs trilinear self-coupling. While efforts have largely focused on on-shell double- and single-Higgs production in proton-proton collisions, off-shell Higgs production has also been proposed as a valuable complementary probe. In this article, we design a hybrid neural simulation-based inference (NSBI) approach to construct a likelihood of the Higgs signal incorporating modifications from the Standard Model effective field theory (SMEFT), relevant background processes, and quantum interference effects. It leverages the training efficiency of matrix-element-enhanced techniques, which are vital for robust SMEFT applications, while also incorporating the practical advantages of classification-based methods for effective background estimates. We demonstrate that our NSBI approach achieves sensitivity close to the theoretical optimum and provide expected constraints for the high-luminosity upgrade of the Large Hadron Collider. While we primarily concentrate on the Higgs trilinear self-coupling, we also consider constraints on other SMEFT operators that affect off-shell Higgs production.

Ghosh, Aishik [Univ. of California, Irvine, CA (Un↗

DOE OSTI2024

Transition-Metal-Related Quantum Emitters in Wurtzite AlN and GaN

Transition-metal centers exhibit a paramagnetic ground state in wide-bandgap semiconductors and are promising for nanophotonics and quantum information processing. Specifically, there is a growing interest in discovering prominent paramagnetic spin defects that can be manipulated using optical methods. Here, we investigate the electronic structure and magneto-optical properties of Cr and Mn substitutional centers in wurtzite AlN and GaN. We use state-of-the-art hybrid density functional theory calculations to determine level structure, stability, optical signatures, and magnetic properties of these centers. The excitation energies are calculated using the constrained occupation approach and rigorously verified with the complete active space configuration interaction approach. Our simulations of the photoluminescence spectra indicate that $Cr$$^{1+}_{Al}$ in AlN and $Cr$$^{1+}_{Ga}$ in GaN are responsible for the observed narrow quantum emission near 1.2 eV. We compute the zero-field splitting (ZFS) parameters and outline an optical spin polarization protocol for $Cr$$^{1+}_{Al}$ and $Cr$$^{1+}_{Ga}$. Our results demonstrate that these centers are promising candidates for spin qubits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Tunable quantum emitters on large-scale foundry silicon photonics

Abstract Controlling large-scale many-body quantum systems at the level of single photons and single atomic systems is a central goal in quantum information science and technology. Intensive research and development has propelled foundry-based silicon-on-insulator photonic integrated circuits to a leading platform for large-scale optical control with individual mode programmability. However, integrating atomic quantum systems with single-emitter tunability remains an open challenge. Here, we overcome this barrier through the hybrid integration of multiple InAs/InP microchiplets containing high-brightness infrared semiconductor quantum dot single photon emitters into advanced silicon-on-insulator photonic integrated circuits fabricated in a 300 mm foundry process. With this platform, we achieve single-photon emission via resonance fluorescence and scalable emission wavelength tunability. The combined control of photonic and quantum systems opens the door to programmable quantum information processors manufactured in leading semiconductor foundries.

Larocque, Hugo (ORCID:000900095849780X)↗