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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Scientific Impact of the Exascale Computing Project

The recent arrival of the Frontier Supercomputer at Oak Ridge National Laboratory officially marked the dawn of the exascale computing era. Its successful deployment coincided with the culmination of the U.S. Department of Energy Exascale Computing Project (ECP), an ambitious, complex, and risky research and development effort that integrated contributions from a broad and diverse subset of the high-performance computing community. The success of ECP will ultimately be judged by the scientific and engineering advances that it enabled. In conclusion, this Special Issue is focused on showcasing early successes in the use of exascale resources to enable breakthroughs in key areas of science in engineering.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Improving Signal-to-Noise Ratio (SNR) for Readout Signals Using Adaptive Filters on Reconfigurable Controls Hardware

This study investigates the optimization of Signal-to-Noise Ratio (SNR) in superconducting quantum computing readout signals through adaptive filtering. Quantum computing technology has the potential to revolutionize various fields by delivering exponential speedup in solving certain computational problems. However, the technology's practical implementation is hindered by the difficulty of extracting clean, reliable signals during the readout phase, with various sources of noise presenting a significant barrier to clean signals. This noise, often present in readout profiles due to imperfect isolation, degrades the system's overall SNR, thus impeding the ability to extract the quantum state accurately. The research leverages the power of adaptive filtering to improve the SNR of quantum computing readout signals. Specifically, an adaptive filter is implemented in a PYNQ overlay on an FPGA, and eventually will be connected to a quantum computing system. The system models the noise with a Least Mean Squares (LMS) adaptive filter, and then subtracts the estimated noise from the received signal to improve the SNR. A Direct Memory Access (DMA) channel is used to handle the signal processing, delivering efficient, high-speed data transfer between the PYNQ system and the hardware. The study explores the benefits of this adaptive filtering technique, potentially providing a significant contribution to practical and fast quantum computing.

Johnson, Hans↗
DOE OSTI2017

Quantum transport of a single photon through a subwavelength hole by a single atom

The localization and transport of a photon through a subwavelength hole with the help of a neutral atom are studied. A method proposed and realized in the study is based on the absorption of a photon by a neutral atom directly in front of a subwavelength hole, the flight of the atom through the hole, and photon emission on the other side of the screen. The influence of the interaction of the excited atom flying through the subwavelength channel with the screen material is estimated. The estimate showed that the atomic excitation can be quenched in holes with diameters smaller than 200 nm, which affects the photon transport efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Raman spectroscopy of InGaAs/GaAs nanoheterostructures δ-doped with Mn

The results of complex studies of InGaAs/GaAs nanoheterostructures δ-doped with Mn are reported. The structures are grown by metal-organic vapor-phase epitaxy in combination with laser deposition. By confocal Raman spectroscopy, it is shown that the low-temperature δ-doped GaAs cap layers are of higher crystal quality compared to uniformly doped layers. Scattering of light in the coupled phonon-plasmon mode is observed. The appearance of this mode is conditioned by the diffusion of manganese from the δ-layer. The thickness of the cap layer is found to be d{sub c} ≈ 9–20 nm, optimal for attainment of the highest photoluminescence intensity of the quantum well and the highest layer concentration of holes by doping with manganese.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Arbitrary State Preparation via Quantum Walks Software

SF-24-077 Our software generates a circuit that prepares a specified target quantum state. It generates circuits with CNOT counts of O(mn), where m is the number of nonzero amplitudes of the state and n is the number of qubits. The method does not require ancillas. It is designed for sparse states, but works for any quantum state. Our method is based on the new perspective of dynamic continuous time quantum walks for quantum state preparation. This is an intuitive perspective where a graph is first constructed to traverse the basis states. The method works by 1.) construct a graph of the basis states, 2.) transform the graph into quantum walks, and 3.) construct the final gate based circuit optimized with our control reduction method.

Liu, Ji↗
DOE OSTI2015

U.S. Department of Energy, National Energy Technology Laboratory Solid-State Lighting Core Technologies Light Emitting Diodes on Semipolar Bulk GaN Substrate with IQE > 80% at 150 A/cm2 and 100 0C

GaN is a crucial material for light-emitting diodes (LEDs) emitting in the violet-to-green range. Despite its good performance, it still suffers from significant technical limitations. In particular, the efficiency of GaN-based LEDs decreases at high current (“current droop”) and high temperature (“temperature droop”). This is problematic in some lighting applications, where a high-power operation is required. This program studied the use of particular substrates to improve the efficiency of GaN-based LEDs: bulk semipolar (SP) GaN substrates. These substrates possess a very high material quality, and physical properties which are distinctly different from legacy substrates currently used in the LED industry. The program focused on the development of accurate metrology to quantify the performance of GaN-based LEDs, and on improvement to LED quality and design on SP substrates. Through a thorough optimization process, we demonstrated violet LEDs with very high internal quantum efficiency, exceeding 85% at high temperature and high current. We also investigated longer-wavelength blue emitters, but found that the limited strain budget was a key limitation.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Light Material Interactions in Energy Conversion (Final Report)

The scientific vision of the “Light-Material Interactions in Energy Conversion” Energy Frontier Research Center (LMI-EFRC) is embodied in our mission statement: ‘to tailor the morphology, complex dielectric structure, and electronic properties of matter so as to sculpt the flow of sunlight and heat, enabling light conversion to electrical energy with unprecedented efficiency’. Founded in 2009, the LMI-EFRC has become a national resource for fundamental optical principles and phenomena relevant to solar energy conversion, addressing new scientific opportunities that enable efficient utilization of the entire visible and infrared solar resource. The LMI-EFRC is directed by Prof. Ralph Nuzzo and centered at its lead institution, the California Institute of Technology. The Center is an integrated and collaborative partnership of research leaders in photonics and photonic materials, comprising 14 faculty investigators that span six academic departments at five institutions, including Profs. Harry Atwater, Andrei Faraon, Nathan Lewis, and Austin Minnich at Caltech; Profs. Ralph Nuzzo, Paul Braun and John Rogers at the University of Illinois at Urbana-Champaign; Prof. Jennifer Lewis at Harvard University; Profs. Mark Brongersma, Jennifer Dionne, and Shanhui Fan at Stanford University; and Profs. Paul Alivisatos, Eli Yablonovitch, and Xiang Zhang at Lawrence Berkeley National Laboratory. The Center is organized into four research groups (RGs) that address scientific themes related to light-matter interactions, with each team spanning multiple institutional partners and designed to meet our scientific objectives. Notable project outcomes that address the LMI Mission and 2014-2018 goals include: (1) RG1 “New Light Management Mechanisms” demonstrated tunable and active nanostructured patterned surfaces (‘metasurfaces’) for control of light absorption, reflection, and propagation. (2) RG2 “Solar Spectrum Control and Conversion” developed colloidal nanocrystals with designer optical properties for fundamental studies of solar spectrum control and conversion. (3) RG3 “Thermal Photon Harvesting” established photonic design principles to harness and control thermal photons in novel conversion systems. (4) RG4 “Programmable Assembly of Photonic and Electronic Architectures” developed powerful new methods for light- and matter-based additive fabrication of electronic and photonic architectures.

14 SOLAR ENERGY↗
DOE OSTI2023

Improving Signal-to-Noise Ratio (SNR) for Readout Signals Using Adaptive Filters on Reconfigurable Controls Hardware

This study investigates the optimization of Signal-to-Noise Ratio (SNR) in superconducting quantum computing readout signals through adaptive filtering. Quantum computing technology has the potential to revolutionize various fields by delivering exponential speedup in solving certain computational problems. However, the technology's practical implementation is hindered by the difficulty of extracting clean, reliable signals during the readout phase, with various sources of noise presenting a significant barrier to clean signals. This noise, often present in readout profiles due to imperfect isolation, degrades the system's overall SNR, thus impeding the ability to extract the quantum state accurately. The research leverages the power of adaptive filtering to improve the SNR of quantum computing readout signals. Specifically, an adaptive filter is implemented in a PYNQ overlay on an FPGA, and eventually will be connected to a quantum computing system. The system models the n oise with a Least Mean Squares (LMS) adaptive filter, and then subtracts the estimated noise from the received signal to improve the SNR. A Direct Memory Access (DMA) channel is used to handle the signal processing, delivering efficient, high-speed data transfer between the PYNQ system and the hardware. The study explores the benefits of this adaptive filtering technique, potentially providing a significant contribution to practical and fast quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

An Extreme-precision Radial-velocity Pipeline: First Radial Velocities from EXPRES

The EXtreme-PREcision Spectrograph (EXPRES) is an environmentally stabilized, fiber-fed, R = 137,500, optical spectrograph. It was recently commissioned at the 4.3 m Lowell Discovery Telescope near Flagstaff, Arizona. The spectrograph was designed with a target radial-velocity (RV) precision of 30 cm s{sup −1}. In addition to instrumental innovations, the EXPRES pipeline, presented here, is the first on-sky, optical, fiber-fed spectrograph to employ many novel techniques—including an “extended flat” fiber used for wavelength-dependent quantum efficiency characterization of the CCD, a flat-relative optimal extraction algorithm, chromatic barycentric corrections, chromatic calibration offsets, and an ultra-precise laser frequency comb for wavelength calibration. We describe the reduction, calibration, and RV analysis pipeline used for EXPRES and present an example of our current sub-meter-per-second RV measurement precision, which reaches a formal, single-measurement error of 0.3 m s{sup −1} for an observation with a per-pixel signal-to-noise ratio of 250. These velocities yield an orbital solution on the known exoplanet host 51 Peg that matches literature values with a residual rms of 0.895 m s{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evolutionary optimization of PAW data-sets for accurate high pressure simulations

We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations, as implemented in the WIEN2k code, with those of the projector augmented wave (PAW) method, as implemented in Quantum ESPRESSO or Abinit code. In particular, we focus on developing an automated and consistent way of generating transferable PAW data-sets that can closely produce the all electron equation of state defined from zero to arbitrary high pressures. The technique we propose is an evolutionary search procedure that exploits the ATOMPAW code to generate atomic data-sets and the Quantum ESPRESSO software suite for total energy calculations. We demonstrate different aspects of its workability by optimizing PAW basis functions of some elements relatively abundant in planetary interiors. In addition, we introduce a new measure of atomic data-set goodness by considering their performance uniformity over an extended pressure range. - Highlights: • An attempt made to achieve the AE-FLAPW accuracy, at the favorable computational efficiency of the PAW approach for an outspread pressure range. • Provided an automatic and consistent route for developing efficient and transferable PAW data-sets. • Explicated an improved measure for the goodness of data-sets by including uniformity of the data-set performance over an extended pressure range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Bias‐Dependent Quantum Efficiency Reveals Recombination Pathways in Thin Film Solar Cells

Identifying where recombination predominantly occurs—whether at the front interface, back interface, or throughout the bulk—is crucial for optimizing CdSeTe solar cells and many other photovoltaic device architectures. Here, a simple and effective diagnostic is demonstrated: measuring external quantum efficiency (QE) under varying forward biases. The drift–diffusion simulations reveal that each recombination pathway leaves a distinct bias-induced signature in the normalized QE: a progressive drop at long wavelengths for back-limited devices, a short-wavelength decline for front-limited devices, and a relatively uniform decrease across all wavelengths for bulk-limited devices. These predictions are validated with experiments on As-doped and Cu-doped CdSeTe devices, with and without passivation layers or different front buffers. In each case, the observed bias-dependent QE spectral changes align with the simulated recombination map. Because this method uses standard QE instrumentation, it offers a broadly accessible and cost-efficient means to diagnose recombination pathways—extending beyond CdSeTe to other thin-film and emerging solar cell technologies. By pinpointing recombination bottlenecks, researchers and manufacturers can strategically refine doping profiles, passivation schemes, and interface designs to further improve device performance.

CdTe↗
DOE OSTI2020

Automated Fitting of a Semi-empirical Multiphase Equation of State for Carbon

The equation of state (EOS) of carbon is important in high explosive, geophysical, and inertial confinement fusion applications. Within the semi-empirical Sesame framework, the EOS of each phase is represented by a sum of cold, vibrational, and thermal electronic Helmholtz free energy contributions. Each phase has ~5-10 independent parameters that are adjusted to reproduce single-phase data (e.g., thermal expansion, isothermal compression) as well as experimentally- and computationally- derived phase boundaries. Manual calibration of the full multiphase EOS is arduous. We present our progress in development of automated EOS parameterization based on minimization of an objective function. Here, this function encodes deviation of model EOS results from experimental/computational benchmarks. Optimization is implemented as a combination of global (particle swarm) and local optimization techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Qubit state discrimination

We show how one can solve the problem of discriminating between qubit states. We use the quantum state discrimination duality theorem and the Bloch sphere representation of qubits, which allows for an easy geometric and analytical representation of the optimal guessing strategies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Tunable quantum confinement and quantum dot photocathode

A tunable photocathode for use in vacuum electronic devices includes a nanostructured photoemission layer including quantum confined nanostructures, such as quantum dots. The quantum confined nanostructures can be tuned (e.g., prepared to have various characteristics or parameters) in order to independently optimize various characteristics of the electron beam emitted by the photocathode. For example, by changing the material composition, size and geometry of the quantum confined nanostructures, the energy levels of the quantum confined nanostructures in the photoemission layer can be tuned to provide a photocathode having a high quantum efficiency, low emittance, fast response time to incident light pulses, long operational lifetime, and increased environmental stability compared with conventional photocathodes and cathodes in vacuum electronic devices.

Moody, Nathan↗
DOE OSTI2025

Weak phonon coupling to nematic quantum critical mode in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2

Here, in this work, we investigate the softening of the in-plane transverse acoustic phonon driven by electronic nematicity in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2 using inelastic x-ray scattering, with a focus on the optimally doped sample (𝑥 = 0.31) sample—a system exhibiting signatures of a putative nematic quantum critical point and minimal disorder among iron pnictides. We observe only a modest softening of the phonon frequency and no evidence of critical damping, suggesting that the nematic quantum critical fluctuations couple only weakly to the lattice from our quantum critical model. Given the close proximity of the structural and magnetic transition temperatures in the underdoped sample—which implies that spin-nematic fluctuations couple strongly to the lattice—we conjecture that the quantum critical nematic fluctuations are predominantly orbital in origin.

Wu, S. [University of California, Berkeley, CA (Un↗
DOE OSTI2020

Complex Density Wave Orders and Quantum Phase Transitions in a Model of Square-Lattice Rydberg Atom Arrays

In this work, we describe the zero-temperature phase diagram of a model of a two-dimensional square-lattice array of neutral atoms, excited into Rydberg states and interacting via strong van der Waals interactions. Using the density-matrix renormalization group algorithm, we map out the phase diagram and obtain a rich variety of phases featuring complex density wave orderings, upon varying lattice spacing and laser detuning. While some of these phases result from the classical optimization of the van der Waals energy, we also find intrinsically quantum-ordered phases stabilized by quantum fluctuations. These phases are surrounded by novel quantum phase transitions, which we analyze by finite-size scaling numerics and Landau theories. Our work highlights Rydberg quantum simulators in higher dimensions as promising platforms to realize exotic many-body phenomena.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Quantum Routing and Entanglement Dynamics Through Bottlenecks

To implement arbitrary quantum circuits in architectures with restricted interactions, one may effectively simulate all-to-all connectivity by routing quantum information. We consider the entanglement dynamics and routing between two regions only connected through an intermediate “bottleneck” region with few qubits. In such systems, where the entanglement rate is restricted by a vertex boundary rather than an edge boundary of the underlying interaction graph, existing results such as the small incremental entangling theorem give only a trivial constant lower bound on the routing time (the minimum time to perform an arbitrary permutation). We significantly improve the lower bound on the routing time in systems with a vertex bottleneck. Specifically, for any system with two regions 𝐿,𝑅 with 𝑁 𝐿 ,𝑁 𝑅 qubits, respectively, coupled only through an intermediate region 𝐶 with 𝑁 𝐶 qubits, for any 𝛿 > 0 we show a lower bound of Ω⁢(𝑁$^{1−𝛿}_{𝑅}$/√𝑁 𝐿⁢ 𝑁 𝐶 ) on the Hamiltonian quantum routing time when using piecewise time-independent Hamiltonians, or time-dependent Hamiltonians subject to a smoothness condition. We also prove an upper bound on the average amount of bipartite entanglement between 𝐿 and 𝐶,𝑅 that can be generated in time 𝑡 by such architecture-respecting Hamiltonians in systems constrained by vertex bottlenecks, improving the scaling in the system size from 𝑂⁡(𝑁 𝐿⁢ 𝑡) to 𝑂⁡(√𝑁 𝐿⁢ 𝑡). As a special case, when applied to the star graph (i.e., one vertex connected to 𝑁 leaves), we obtain an Ω⁡(√𝑁 1−𝛿 ) lower bound on the routing time and on the time to prepare 𝑁/2 Bell pairs between the vertices. We also show that, in systems of free particles, we can route optimally on the star graph in time Θ⁡(√𝑁) using Hamiltonian quantum routing, obtaining a speedup over gate-based routing, which takes time Θ⁡(𝑁).

97 MATHEMATICS AND COMPUTING↗