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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Achievable Rates for Concatenated Square Gottesman-Kitaev-Preskill Codes

The Gottesman-Kitaev-Preskill (GKP) codes are known to achieve optimal rates under displacement noise and pure-loss channels, which establishes theoretical foundations for its optimality. However, such optimal rates are only known to be achieved at a discrete set of noise strengths with the current self-dual symplectic lattice construction. In this work, we develop a new coding strategy using concatenated continuous variable-discrete variable encodings to go beyond past results and establish GKP’s optimal rate over all noise strengths. In particular, for displacement noise, the rate is obtained through a constructive approach by concatenating GKP codes with a quantum polar code and analog decoding. For a pure-loss channel, we prove the existence of capacity-achieving GKP codes through a random coding approach. These results highlight the capability of concatenation-based GKP codes and provides new methods for constructing good GKP lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

DOE Express Quantum Computing Application Teams (QCAT FY20 Report)

The QCOR project consists of 4 main research tasks: 1) scientific applications and algorithm development for machine learning (ML) and quantum theories of condensed matter systems and lattice gauge theories; 2) high-level quantum-classical (HLQC) language and domain specific language (DSL) development; 3) compiler and interfaces development for the HLQC language; and 4) hardware-level control, optimization, and algorithms libraries. In the succeeding sections we report on progress towards our research tasks during the 2020 calendar year.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

High-Performance LWIR Superlattice Detectors and FPA Based on CBIRD Design

We report our recent efforts on advancing of antimonide superlattice based infrared photodetectors and demonstration of focal plane arrays based on a complementary barrier infrared detector (CBIRD) design. By optimizing design and growth condition we succeeded to reduce the operational bias of CBIRD single pixel detector without increase of dark current or degradation of quantum efficiency. We demonstrated a 1024x1024 pixel long-waveleng thinfrared focal plane array utilizing CBIRD design. An 11.5 micrometer cutoff focal plane without anti-reflection coating has yielded noise equivalent differential temperature of 53 mK at operating temperature of 80 K, with 300 K background and cold-stop. Imaging results from a recent 10 micrometer cutoff focal plane array are also presented. These results advance state-of-the art of superlattice detectors and demonstrated advantages of CBIRD architecture for realization of FPA.

infrared↗
NASA NTRS2012

High-Performance LWIR Superlattice Detectors and FPA Based on CBIRD Design

We report our recent efforts on advancing of antimonide superlattice based infrared photodetectors and demonstration of Focal Plane Arrays (FPA) based on a complementary barrier infrared detector (CBIRD) design. By optimizing design and growth condition we succeeded to reduce the operational bias of CBIRD single pixel detector without increase of dark current or degradation of quantum efficiency. We demonstrated a 1024x1024 pixel long-wavelength infrared focal plane array utilizing CBIRD design. An 11.5 ?m cutoff FPA without anti-reflection coating has yielded noise equivalent differential temperature of 53 mK at operating temperature of 80 K, with 300 K background and cold-stop. In addition, we demonstrated 320x256 format FPA based on the n-CBIRD design. The resulting FPAs yielded noise equivalent differential temperature of 26 mK at operating temperature of 80 K, with 300 K background and cold-stop. These results advance state-of-the art of superlattice detectors and demonstrated advantages of CBIRD architecture for realization of FPA.

unipolar barrier↗
NASA NTRS2011

High-Performance LWIR Superlattice Detectors and FPA Based on CBIRD Design

We report our recent efforts on advancing of antimonide superlattice based infrared photodetectors and demonstration of focal plane arrays based on a complementary barrier infrared detector (CBIRD) design. By optimizing design and growth condition we succeeded to reduce the operational bias of CBIRD single pixel detector without increase of dark current or degradation of quantum efficiency. We demonstrated a 1024x1024 pixel long-wavelength infrared focal plane array utilizing CBIRD design. An 11.5 micrometer cutoff focal plane without anti-reflection coating has yielded noise equivalent differential temperature of 53 mK at operating temperature of 80 K, with 300 K background and cold-stop. Imaging results from a recent 10 micrometer cutoff focal plane array are also presented. These results advance state-of-the art of superlattice detectors and demonstrated advantages of CBIRD architecture for realization of FPA.

heterostructure↗
DOE OSTI2016

Optimization of current waveform tailoring for magnetically driven isentropic compression experiments

The Thor pulsed power generator is being developed at Sandia National Laboratories. The design consists of up to 288 decoupled and transit time isolated capacitor-switch units, called “bricks,” that can be individually triggered to achieve a high degree of pulse tailoring for magnetically driven isentropic compression experiments (ICE) [D. B. Reisman et al., Phys. Rev. Spec. Top.–Accel. Beams 18, 090401 (2015)]. The connecting transmission lines are impedance matched to the bricks, allowing the capacitor energy to be efficiently delivered to an ICE strip-line load with peak pressures of over 100 GPa. Thor will drive experiments to explore equation of state, material strength, and phase transition properties of a wide variety of materials. We present an optimization process for producing tailored current pulses, a requirement for many material studies, on the Thor generator. This technique, which is unique to the novel “current-adder” architecture used by Thor, entirely avoids the iterative use of complex circuit models to converge to the desired electrical pulse. We begin with magnetohydrodynamic simulations for a given material to determine its time dependent pressure and thus the desired strip-line load current and voltage. Because the bricks are connected to a central power flow section through transit-time isolated coaxial cables of constant impedance, the brick forward-going pulses are independent of each other. We observe that the desired equivalent forward-going current driving the pulse must be equal to the sum of the individual brick forward-going currents. We find a set of optimal brick delay times by requiring that the L{sub 2} norm of the difference between the brick-sum current and the desired forward-going current be a minimum. We describe the optimization procedure for the Thor design and show results for various materials of interest.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Short-depth QAOA circuits and quantum annealing on higher-order ising models

Abstract We present a direct comparison between QAOA (Quantum Alternating Operator Ansatz), and QA (Quantum Annealing) on 127 qubit problem instances. QAOA with p = 1, 2 rounds is executed on the 127 qubit heavy-hex graph gate-model quantum computer ibm_washington, using on-device grid-searches for angle finding, and QA is executed on two Pegasus-chip D-Wave quantum annealers. The problems are random Ising models whose connectivity matches heavy-hex graphs and the Pegasus graph connectivity, and optionally include hardware-compatible cubic terms ( Z Z Z terms). The QAOA circuits are heavily optimized and of extremely short depth, with a CNOT depth of 6 per round, which allows whole chip usage of the heavy-hex lattice. QAOA and QA are both compared against simulated annealing and the optimal solutions are computed exactly using CPLEX. The noiseless mean QAOA expectation values for p = 1, 2 are computed using classical light-cone based simulations. We find QA outperforms QAOA on the evaluated devices.

127 qubits↗
DOE OSTI2023

Fabricating Single Crystal Quantum Dot Solids

The central goal of this research program was to establish fundamental synthesis and processing principles to enable the fabrication of single crystal quantum dot solids (QDS) with programmable structure (i.e., hexagonal and square) and composition. Our approach towards that goal leveraged access to and experience with unique in-situ, multi-probe characterization techniques to understand and ultimately control the fundamental relationship between processing conditions and nucleation and growth of QDS. The program integrated synthesis and fabrication (Hanrath) with in-situ TEM analysis (Kourkoutis) and computational modeling (Clancy) to gain atomic-level insights into the underlying physical phenomena governing assembly and attachment and to guide the development of optimized processing methods. We have established a foundational understanding of physicochemical interactions of self-assembly at a fluid interface, superlattice structure transformation pathways, the critical role of disorder during the initial dimerization of colloidal quantum dot monomers, and the residual strain distribution within the inter-dot epitaxial bridge which hampers the formation of novel electronics states of the quantum dot solids. Collectively, these insights have contributed towards advancing the mechanistic understanding of the complex choreography of assembly and attachment as well as understanding what currently limits further advances in high-fidelity quantum dot solids and tiles.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterizing automotive fuel cell materials by soft x-ray scanning transmission x-ray microscopy

Proton-Exchange Membrane Fuel Cell (PEM-FC) based engines are being developed rapidly for near-term implementation in hydrogen fueled, mass production, personal automobiles. Research is focused on understanding and controlling various degradation processes (carbon corrosion, Pt migration, cold start), and reducing cost by reducing or eliminating Pt catalyst. We are using soft X-ray scanning transmission X-ray microscopy (STXM) at the S 2p, C 1s, O 1s and F 1s edges to study a variety of issues related to optimization of PEM-FC materials for automotive applications. A method to efficiently and accurately measure perfluorosulfonic acid distributions was developed and is being used to better understand how different loadings and preparation methods affect the ionomer distribution in the cathode. Progress towards an environmental cell capable of controlling the temperature and humidity of a PEM-FC sample in the STXM is described. Methods for studying the 3D chemical structure of PEM-FC are outlined.

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

Near-optimal ground state preparation

Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We assume that an initial state with non-trivial overlap with the ground state can be efficiently prepared, and the spectral gap between the ground energy and the first excited energy is bounded from below. With these assumptions we design an algorithm that prepares the ground state when an upper bound of the ground energy is known, whose runtime has a logarithmic dependence on the inverse error. When such an upper bound is not known, we propose a hybrid quantum-classical algorithm to estimate the ground energy, where the dependence of the number of queries to the initial state on the desired precision is exponentially improved compared to the current state-of-the-art algorithm proposed in [Ge et al. 2019]. These two algorithms can then be combined to prepare a ground state without knowing an upper bound of the ground energy. We also prove that our algorithms reach the complexity lower bounds by applying it to the unstructured search problem and the quantum approximate counting problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Capacitive Energy Extraction by Few-Layer Graphene Electrodes

Capacitive double-layer expansion is a promising technology to harvest energy arising from the salinity difference between freshwater and seawater. Its optimal performance requires a careful selection of the operation potentials and electrode materials. While carbonaceous materials such as graphene and various forms of activated carbons are routinely used as the electrodes, there is little knowledge on how the quantum capacitance and the electric double-layer (EDL) capacitance, which are on the same order of magnitude, affect the capacitive performance. Toward understanding that from a theoretical perspective, here we study the capacitive energy extraction with graphene electrodes as a function of the number of graphene layers. The classical density functional theory is joined with the electronic density functional theory to obtain the EDL and the quantum capacitance, respectively. The theoretical results show that the quantum capacitance contribution plays a dominant role in extracting energy using the single-layer graphene, but its effect diminishes as the number of graphene layers increases. The overall extracted energy is dominated by the EDL contribution beyond about four graphene layers. Electrodes with more graphene layers are able to extract more energy at low charging potential. Here, because many porous carbons have nanopores with stacked graphene layers, our theoretical predictions are useful to identify optimal operation parameters for capacitive energy extraction with porous electrodes of different wall thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

Full quantum mechanical calculations of vibrational energies of methane and fluoromethane are carried out using a polyspherical description combining Radau and Jacobi coordinates. The Hamiltonian is built in a potential-optimized discrete variable representation, and vibrational energies are solved using an iterative eigensolver. This new approach can be applied to a large variety of molecules. In particular, we show that it is able to accurately and efficiently compute eigenstates for four different molecules : CH{sub 4}, CHD{sub 3}, CH{sub 2}D{sub 2}, and CH{sub 3}F. Very good agreement is obtained with the results reported previously in the literature with different approaches and with experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Convergence and Quantum Advantage of Trotterized MERA for Strongly-Correlated Systems

Strongly-correlated quantum many-body systems are difficult to study and simulate classically. We recently proposed a variational quantum eigensolver (VQE) based on the multiscale entanglement renormalization ansatz (MERA) with tensors constrained to certain Trotter circuits. Here, we determine the scaling of computation costs for various critical spin chains which substantiates a polynomial quantum advantage in comparison to classical MERA simulations based on exact energy gradients or variational Monte Carlo. Algorithmic phase diagrams suggest an even greater separation for higher-dimensional systems. Hence, the Trotterized MERA VQE is a promising route for the efficient investigation of strongly-correlated quantum many-body systems on quantum computers. Furthermore, we show how the convergence can be substantially improved by building up the MERA layer by layer in the initialization stage and by scanning through the phase diagram during optimization. For the Trotter circuits being composed of single-qubit and two-qubit rotations, it is experimentally advantageous to have small rotation angles. We find that the average angle amplitude can be reduced considerably with negligible effect on the energy accuracy. Benchmark simulations suggest that the structure of the Trotter circuits for the TMERA tensors is not decisive; in particular, brick-wall circuits and parallel random-pair circuits yield very similar energy accuracies.

Miao, Qiang [Duke Quantum Center, Duke University,↗
DOE OSTI2017

Optimisation of the prism coupling of optical whispering-gallery-mode microcavities

The methods for increasing the coupling efficiency of a prism with spheroidal microcavities, aimed at exciting whispering-gallery modes, have been analytically investigated. Optimal angles of incidence and incident beam parameters are obtained for a spheroidal cavity. The cavity eigenfrequency shift caused by the presence of a prism and the introduced loss by it is calculated. (resonators)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Creation of an Fe 3 P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations

The mineral schreibersite, e.g., Fe 3 P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum simulation approaches, which can be too computationally cumbersome to study sufficient time and length scales for this process. In this regard, we have created a computationally efficient semiempirical quantum density functional tight binding (DFTB) model for iron and phosphorus-containing materials by adopting an existing semiautomated workflow that represents many-body interactions by linear combinations of Chebyshev polynomials. Here, we have utilized a relatively small training set to optimize a DFTB model that is accurate for schreibersite physical and chemical properties, including its bulk properties, surface energies, and water absorption. We then show that our model shows strong transferability to several iron phosphide solids as well as multiple allotropes of iron metal. Our resulting DFTB parametrization will allow us to interrogate schreibersite aqueous decomposition at longer time and length scales than standard quantum approaches, providing for more detailed investigations of its role in prebiotic chemistry on early Earth.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Scattering Processes from Quantum Simulation Algorithms for Scalar Field Theories

We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve these improvements through two optimizations. First, we consider a finite volume approach for estimating the elements of the S-matrix. This approach is appropriate in general for 1+1D and for certain low-energy elastic collisions in higher dimensions. Second, we implement our approach using a series of different fault-tolerant simulation algorithms for Hamiltonians formulated both in the field occupation basis and field amplitude basis. Our algorithms are based on either second-order Trotterization or qubitization. The cost of Trotterization in occupation basis scales as O ( λ N 7 | Ω | 3 / ( M 5 / 2 ϵ 3 / 2 ) ) where λ is the coupling strength, N is the occupation cutoff, | Ω | is the volume of the spatial lattice, M is the mass of the particles and ϵ is the uncertainty in the energy calculation used for the S -matrix determination. Qubitization in the field basis scales as O ( | Ω | 2 ( k 2 Λ + k M 2 ) / ϵ ) , where k is the cutoff in the field and Λ is a scaled coupling constant. We find in both cases that the bounds suggest physically meaningful simulations can be performed using on the order of 4 × 10 6 physical qubits and 10 12 T -gates which corresponds to roughly one day on a superconducting quantum computer with surface code and a cycle time of 100 ns. This places the simulation of scalar field theory within striking distance of the gate counts for the best available chemistry simulation results.

Hardy, Andrew [Toronto U.] (ORCID:0000000235817382↗