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DOE OSTI2022

State preparation and evolution in quantum computing: a perspective from Hamiltonian moments

Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quan- tum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ devices impedes the conventional quantum algorithms to be implemented. Practical strategies usually exploit hybrid quantum-classical quantum algorithms to demonstrate potentially useful ap- plications of quantum computing in the NISQ era. Among the numerous hybrid quantum-classical algorithms, recent efforts highlight the development of quantum algorithms based upon quantum computed Hamiltonian moments, ?f|Hˆn|f? (n = 1, 2, · · · ), with respect to quantum state |f?. In this tutorial, we will give a brief review of these quantum algorithms with focuses on the typical ways of computing Hamiltonian moments using quantum hardware and improving the accuracy of the estimated state energies based on the quantum computed moments. Furthermore, we will present a tutorial to show how we can measure and compute the Hamiltonian moments of a four-site Heisenberg model, and compute the energy and magnetization of the model utilizing the imaginary time evolution in the real IBM-Q NISQ hardware environment. Along this line, we will further discuss some practical issues associated with these algorithms. We will conclude this tutorial review by overviewing some possible developments and applications in this direction in the near future.

Aulicino, Joseph C.↗

DOE OSTI2022

Interaction-expansion inchworm Monte Carlo solver for lattice and impurity models

Multiorbital quantum impurity models with general interaction and hybridization terms appear in a wide range of applications, including embedding, quantum transport, and nanoscience. However, most quantum impurity solvers are restricted to a few impurity orbitals, discretized baths, diagonal hybridizations, or density-density interactions. We generalize the inchworm quantum Monte Carlo method to the interaction expansion, and we explore its application to typical single- and multiorbital problems encountered in investigations of impurity and lattice models. Our implementation generically outperforms bare and bold-line quantum Monte Carlo algorithms in the interaction expansion. For the systems studied here, our implementation remains inferior to the more specialized hybridization expansion and auxiliary field algorithms. So, the problem of convergence to unphysical fixed points, which hampers so-called bold-line methods, is not encountered in inchworm Monte Carlo.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Liquid Phase Modeling in Porous Media: Adsorption of Methanol and Ethanol in H-MFI in Condensed Water

Zeolites are used in the chemical and separation industries for their exceptional selectivity, adsorption capacity, regenerability, and stability in gas and liquid phase processing. Here, we developed an explicit solvation method for predicting solvent/condensed phase effects on adsorption free energies in microporous media such as zeolites based on the hybrid quantum mechanical/molecular mechanical free energy perturbation (QM/MM-FEP) technique. Our explicit solvation method for zeolite systems, called eSZS, aims to capture site-specific interactions during the adsorption process at the Brønsted acid sites of H-MFI zeolite while still considering the diverse configuration space of the solvent molecules. This strategy is ideal for chemical reactions or adsorbates that interact with the microporous medium in few distinct adsorbate/transition state configurations, i.e., the harmonic or similar approximations are acceptable for the adsorbate/transition state while such approximations break down for the solvent molecules that require extensive configuration space sampling. In this way, our approach effectively overcomes the limitations of implicit solvation models and classical force field methods for describing solvation effects on chemical reactions within porous materials such as zeolites. Specifically, in this study, we investigated various aspects of our hybrid QM/MM approach, including QM cluster size dependencies in a periodic electrostatically embedded cluster model (PEECM), rules for link atoms at the QM/MM boundary, and functional and basis set considerations for converged and reasonably accurate gas and aqueous phase methanol and ethanol adsorption free energy predictions in H-MFI. For gas phase adsorption of methanol and ethanol in H-MFI at a Brønsted acid site in T12 position, we compute adsorption free energies at 298 K of −0.61 and −0.75 eV, respectively, using a PEECM containing 50 Si and 1 Al atom with ωB97x-D/def2-TZVP level of theory. For solvent effect calculations, we sample the aqueous phase using grand canonical Monte Carlo (GCMC) simulations to (1) obtain a mean field of electrostatic interactions in the reaction system and (2) perform a rigorous free energy perturbation calculation. Similar to the experimentally and computationally observed endergonic solvation effects observed for hydrocarbon adsorption on metal surfaces, we also observe that a condensed aqueous environment destabilizes methanol and ethanol at these acid sites in H-MFI at 298 K. Specifically, the computed solvation free energies of adsorption (ΔΔG solv ) for methanol and ethanol are +0.44 and +0.54 eV, respectively. From this study, it is evident that adsorbates (methanol and ethanol) are competing with water for adsorption space inside the H-MFI zeolite, leading to an endergonic solvation effect. Here, we expect that the endergonic, aqueous solvent effect during adsorption in microporous zeolites is highly tunable by changing the pore size and hydrophobicity of the microporous material as this will affect the water density inside the pore structure.

Adsorption↗

NASA NTRS2009

NASA Tech Briefs, April 2009

Topics covered include: Direct-Solve Image-Based Wavefront Sensing; Use of UV Sources for Detection and Identification of Explosives; Using Fluorescent Viruses for Detecting Bacteria in Water; Gradiometer Using Middle Loops as Sensing Elements in a Low-Field SQUID MRI System; Volcano Monitor: Autonomous Triggering of In-Situ Sensors; Wireless Fluid-Level Sensors for Harsh Environments; Interference-Detection Module in a Digital Radar Receiver; Modal Vibration Analysis of Large Castings; Structural/Radiation-Shielding Epoxies; Integrated Multilayer Insulation; Apparatus for Screening Multiple Oxygen-Reduction Catalysts; Determining Aliasing in Isolated Signal Conditioning Modules; Composite Bipolar Plate for Unitized Fuel Cell/Electrolyzer Systems; Spectrum Analyzers Incorporating Tunable WGM Resonators; Quantum-Well Thermophotovoltaic Cells; Bounded-Angle Iterative Decoding of LDPC Codes; Conversion from Tree to Graph Representation of Requirements; Parallel Hybrid Vehicle Optimal Storage System; and Anaerobic Digestion in a Flooded Densified Leachbed.

Source record↗

DOE OSTI2023

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called polaritons, are formed due to quantum light–matter interactions. With the experimental demonstrations of modifying chemical reactivities by forming polaritons under strong light–matter interactions, theorists have been encouraged to develop new methods to simulate these systems and discover new strategies to tune and control reactions. This review summarizes some of these exciting theoretical advances in polariton chemistry, in methods ranging from the fundamental framework to computational techniques and applications spanning from photochemistry to vibrational strong coupling. Even though the theory of quantum light–matter interactions goes back to the midtwentieth century, the gaps in the knowledge of molecular quantum electrodynamics (QED) have only recently been filled. We review recent advances made in resolving gauge ambiguities, the correct form of different QED Hamiltonians under different gauges, and their connections to various quantum optics models. Then, we review recently developed ab initio QED approaches which can accurately describe polariton states in a realistic molecule–cavity hybrid system. We then discuss applications using these method advancements. We review advancements in polariton photochemistry where the cavity is made resonant to electronic transitions to control molecular nonadiabatic excited state dynamics and enable new photochemical reactivities. When the cavity resonance is tuned to the molecular vibrations instead, ground-state chemical reaction modifications have been demonstrated experimentally, though its mechanistic principle remains unclear. We present some recent theoretical progress in resolving this mystery. Finally, we review the recent advances in understanding the collective coupling regime between light and matter, where many molecules can collectively couple to a single cavity mode or many cavity modes. We also lay out the current challenges in theory to explain the observed experimental results. We hope that this review will serve as a useful document for anyone who wants to become familiar with the context of polariton chemistry and molecular cavity QED and thus significantly benefit the entire community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Digital quantum simulation of cavity quantum electrodynamics: insights from superconducting and trapped ion quantum testbeds

We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open cavity quantum electrodynamical (CQED) systems for applications in optical quantum communication, simulation and computing. Our simulations make use of a recent quantum algorithm that maps the dynamics of a singly excited open Tavis–Cummings model containing N atoms coupled to a lossy cavity. We report the results of executing this algorithm on two noisy intermediate-scale quantum computers: a superconducting processor and a trapped ion processor, to simulate the population dynamics of an open CQED system featuring N = 3 atoms. By applying technology-specific transpilation and error mitigation techniques, we minimize the impact of gate errors, noise, and decoherence in each hardware platform, obtaining results which agree closely with the exact solution of the system. These results can be used as a recipe for efficient and platform-specific quantum simulation of cavity–emitter systems on contemporary and future quantum computers.

cavity QED↗

DOE OSTI2024

Measuring the Loschmidt Amplitude for Finite-Energy Properties of the Fermi-Hubbard Model on an Ion-Trap Quantum Computer

Calculating the equilibrium properties of condensed-matter systems is one of the promising applications of near-term quantum computing. Recently, hybrid quantum-classical time-series algorithms have been proposed to efficiently extract these properties from a measurement of the Loschmidt amplitude ⟨ ψ | e − i H ^ t | ψ ⟩ from initial states | ψ ⟩ and a time evolution under the Hamiltonian H ^ up to short times t . In this work, we study the operation of this algorithm on a present-day quantum computer. Specifically, we measure the Loschmidt amplitude for the Fermi-Hubbard model on a 16 -site ladder geometry (32 orbitals) on the Quantinuum H2-1 trapped-ion device. We assess the effect of noise on the Loschmidt amplitude and implement algorithm-specific error-mitigation techniques. By using a thus-motivated error model, we numerically analyze the influence of noise on the full operation of the quantum-classical algorithm by measuring expectation values of local observables at finite energies. Finally, we estimate the resources needed for scaling up the algorithm. Published by the American Physical Society 2024

Physics↗

NASA NTRS2016

Explorations of Quantum-Classical Approaches to Scheduling a Mars Lander Activity Problem

An effective approach to solving problems involving mixed (continuous and discrete) variables and constraints, such as hybrid systems, is to decompose them into subproblems and integrate dedicated solvers geared toward those subproblems. Here, we introduce a new framework based on a tree search algorithm to solve hybrid discrete-continuous problems that incorporates: (1) a quantum annealer that samples from the configuration space for the discrete portion and provides information about the quality of the samples, and (2) a classical computer that makes use of information from the quantum annealer to prune and focus the search as well as check a continuous constraint. We consider four variants of our algorithm, each with progressively more guidance from the results provided by the quantum annealer. We empirically test our algorithm and compare the variants on a simplified Mars Lander task scheduling problem. Variants with more guidance from the quantum annealer have better performance.

scheduling↗

DOE OSTI2022

Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations

Here, in this work, we study the magnetic phases of a spatially modulated chain of spin-1 Rydberg excitons. Using the Density Matrix Renormalization Group (DMRG) technique, we study various magnetic and topologically nontrivial phases using both single-particle properties, such as local magnetization and quantum entropy, and many-body ones, such as pair-wise Néel and long-range string correlations. In particular, we investigate the emergence and robustness of the Haldane phase, a topological phase of anti-ferromagnetic spin-1 chains. Furthermore, we devise a hybrid quantum algorithm employing restricted Boltzmann machine to simulate the ground state of such a system that shows very good agreement with the results of exact diagonalization and DMRG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Navy superconductivity efforts

Both the new high temperature superconductors (HTS) and the low temperature superconductors (LTS) are important components of Navy's total plan to integrate superconductivity into field operational systems. Fundamental research is an important component of the total Navy program and focuses on the HTS materials. Power applications (ship propulsion, etc.) use LTS materials while space applications (MMW electronics, etc.) use HTS materials. The Space Experiment being conducted at NRL will involve space flight testing of HTS devices built by industry and will demonstrate the ability to engineer and space qualify these devices for systems use. Another important component of the Navy's effort is the development of Superconducting Quantum Interference Device (SQUID) magnetometers. This program will use LTS materials initially, but plans to implement HTS materials as soon as possible. Hybrid HTS/LTS systems are probable in many applications. A review of the status of the Navy's HTS materials research is given as well as an update on the Navy's development efforts in superconductivity, with particular emphasis on the related SDIO sponsored program on HTS applications.

Gubser, D. U.↗

NASA NTRS1991

US Navy superconductivity program

Both the new high temperature superconductors (HTS) and the low temperature superconductors (LTS) are important components of the Navy's total plan to integrate superconductivity into field operational systems. Fundamental research is an important component of the total Navy program and focuses on the HTS materials. Power applications (ship propulsion) use LTS materials while space applications (millimeter wave electronics) use HTS materials. The Space Experiment to be conducted at NRL will involve space flight testing of HTS devices built by industry and will demonstrate the ability to engineer and space qualify these devices for systems use. Another important component of the Navy's effort is the development of Superconducting Quantum Interference Device (SQUID) magnetometers. This program will use LTS materials initially, but plans to implement HTS materials as soon as possible. Hybrid HTS/LTS systems are probable in many applications. A review of the status of the Navy's HTS materials research is given as well as an update on the Navy's development efforts in superconductivity.

Gubser, Donald U.↗

DOE OSTI2022

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

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Application of Quantum Computing to Biochemical Systems: A Look to the Future

Chemistry is considered as one of the more promising applications to science of near-term quantum computing. Recent work in transitioning classical algorithms to a quantum computer has led to great strides in improving quantum algorithms and illustrating their quantum advantage. Because of the limitations of near-term quantum computers, the most effective strategies split the work over classical and quantum computers. There is a proven set of methods in computational chemistry and materials physics that has used this same idea of splitting a complex physical system into parts that are treated at different levels of theory to obtain solutions for the complete physical system for which a brute force solution with a single method is not feasible. These methods are variously known as embedding, multi-scale, and fragment techniques and methods. We review these methods and then propose the embedding approach as a method for describing complex biochemical systems, with the parts not only treated with different levels of theory, but computed with hybrid classical and quantum algorithms. Such strategies are critical if one wants to expand the focus to biochemical molecules that contain active regions that cannot be properly explained with traditional algorithms on classical computers. While we do not solve this problem here, we provide an overview of where the field is going to enable such problems to be tackled in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Magnetoanisotropic thermal transport in a topological Josephson junction

Highlights: • Thermal conductance is sensitive to orientation and magnitude of the exchange field. • The NDTC is exhibited and tuned by the magnitude of the exchange field. • The interplay of zero-energy ABSs and thermal transport has been well inferred. • Our findings can apply to the energy control in hybridized mesoscopic systems. The thermal transport in Joesphson junctions, particularly, based on topological insulators (TIs), has not been extensively studied so far. Herein, we theoretically investigate the magnetoanisotropic thermal transport in a TI-based Josephson hybrid structure with a ferromagnetic insulator sandwiched between two superconductors (SCs). It is shown that the thermal conductance and current both are considerably sensitive to the orientation and magnitude of the exchange field. In particular, the negative differential thermal conductance is exhibited, which is modulated by the exchange field. More interestingly, zero-energy Andreev bound states are confirmed with the help of the thermal conductance, which in turn demonstrates itself to be of significance in the thermal transport. It is expected that these findings could have potential applications for the energy control in various hybridized mesoscopic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Millimeter-Wave Superconducting Qubit

Manipulating the electromagnetic spectrum at the single-photon level is fundamental for quantum experiments. In the visible and infrared ranges, this can be accomplished with atomic quantum emitters, and with superconducting qubits such control is extended to the microwave range (below 10 GHz). Meanwhile, the region between these two energy ranges presents an unexplored opportunity for innovation. We bridge this gap by scaling up a superconducting qubit to the millimeter-wave range (near 100 GHz). Working in this energy range greatly reduces sensitivity to thermal noise compared to microwave devices, enabling operation at significantly higher temperatures, up to 1 K. This has many advantages by removing the dependence on rare 3⁢ He for refrigeration, simplifying cryogenic systems, and providing orders-of-magnitude higher cooling power, lending the flexibility needed for novel quantum sensing and hybrid experiments. Using low-loss niobium trilayer junctions, we realize a qubit at 72 GHz cooled to 0.87 K using only 4 ⁢He. We perform Rabi oscillations to establish control over the qubit state, and measure relaxation and dephasing times of 15.8 and 17.4 ns, respectively. This demonstration of a millimeter-wave quantum emitter offers exciting prospects for enhanced sensitivity thresholds in high-frequency photon detection, provides new options for quantum transduction and for scaling up and speeding up quantum computing, enables integration of quantum systems where 3 ⁢He refrigeration units are impractical, and, importantly, paves the way for quantum experiments exploring a novel energy range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Phase space quantum–classical hybrid model

Highlights: •Semiclassical model including back-action reaction beyond mean-field approximation. •Quantum–classical hybridization holds for all times as well as all intensities. •Wigner–Weyl phase-space correspondence mixing quantum with classical systems. -- Abstract: In this work we provide a complete model of semiclassical theories by including back-reaction and correlation into the picture. We specially aim at the interaction between light and a two-level atom, and we also illustrate it via the coupling of two harmonic oscillators. Quantum and classical systems are treated on the same grounds via the Wigner–Weyl phase-space correspondence of the quantum theory. We show that this model provides a suitable mixture of the quantum and classical degrees of freedom, including the fact that the evolution transfers nonclassical features to the classical subsystem and nonquantum behaviour to the quantum subsystem. In that sense, we can no longer distinguish between classical and quantum variables and we need to talk about a hybrid model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Ultra-narrow-linewidth hybrid-integrated self-injection locked laser at 780 nm

Narrow-linewidth lasers are essential across a wide range of applications, including classical and quantum sensing, trapped ion systems, position/navigation/timing systems, optical clocks, and microwave frequency synthesizers. In the visible and near-visible spectrum, low-noise lasers are particularly important for laser trapping and cooling techniques, which are vital for trapped ion quantum computing, sensing, and atomic clocks. In this context, our work showcases a hybrid-integrated narrow-linewidth laser that operates at 780 nm, achieving a self-heterodyne linewidth of 105 Hz. To validate the experimental results, we performed a numerical analysis that combines insights from a many-body theory applied to the gain region with a travelling-wave model to capture the laser dynamics. Our investigation further delves into how the linewidth of the self-injection locked lasers is influenced by the parameters of micro-ring resonators, aiming to assess the potential for achieving Hz-level integrated laser linewidths at 780 nm. This work not only demonstrates the technical feasibility of Hz-level narrow-linewidth lasers but also lays the groundwork for future explorations in the field.

Prokoshin, Artem (ORCID:0009000699760238)↗