Search NASA⌕ Search

SEARCH · Search NASA

Results for “Quantum structures”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Solving nuclear structure problems with the adaptive variational quantum algorithm

Here we use the Lipkin-Meshkov-Glick (LMG) model and the valence-space nuclear shell model to examine the likely performance of variational quantum eigensolvers in nuclear-structure theory. The LMG model exhibits both a phase transition and spontaneous symmetry breaking at the mean-field level in one of the phases, features that characterize collective dynamics in medium-mass and heavy nuclei. We show that with appropriate modifications, the ADAPT-VQE algorithm, a particularly flexible and accurate variational approach, is not troubled by these complications. We treat up to 12 particles and show that the number of quantum operations needed to approach the ground-state energy scales linearly with the number of qubits. We find similar scaling when the algorithm is applied to the nuclear shell model with realistic interactions in the sd and pf shells. Although most of these simulations contain no noise, we use a noise model from real IBM hardware to show that for the LMG model with four particles, weak noise has no effect on the efficiency of the algorithm.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1995

Photoluminescence spectroscopy and the effective mass theory of strained (In,Ga)As/GaAs heterostructures grown on (112)B GaAs substrates

The photoluminescence characteristics of pseudomorphic In(0.19)Ga(0.81)As/GaAs quantum well structures grown on both the conventional (001) and the unconventional (112)B GaAs substrate are investigated. It is found that the emission spectra of the structures grown on the (112)B surface exhibit some spectral characteristics not observed on similar structures grown on the (001) surface. A spectral blue shift of the e yields hh1 transition with increasing optical pump intensity is observed for the quantum wells on the (112) surface. This shift is interpreted to be evidence of a strain-induced piezoelectric field. A second spectral feature located within the band gap of the In(0.19)Ga(0.81)As layer is also observed for the (112) structure; this feature is thought to be an impurity-related emission. The expected transition energies of the quantum well structures are calculated using the effective mass theory based on the 4 x 4 Luttinger valence band Hamiltonian, and related strain Hamiltonian.

Henderson, R. H.↗
NASA NTRS1994

Barrier potential design criteria in multiple-quantum-well-based solar-cell structures

The barrier potential design criteria in multiple-quantum-well (MQW)-based solar-cell structures is reported for the purpose of achieving maximum efficiency. The time-dependent short-circuit current density at the collector side of various MQW solar-cell structures under resonant condition was numerically calculated using the time-dependent Schroedinger equation. The energy efficiency of solar cells based on the InAs/Ga(y)In(1-y)As and GaAs/Al(x)Ga(1-x)As MQW structues were compared when carriers are excited at a particular solar-energy band. Using InAs/Ga(y)In(1-y)As MQW structures it is found that a maximum energy efficiency can be achieved if the structure is designed with barrier potential of about 450 meV. The efficiency is found to decline linearly as the barrier potential increases for GaAs/Al(x)Ga(1-x)As MQW-structure-based solar cells.

Mohaidat, Jihad M.↗
DOE OSTI2022

Efficient ultrathin all-dielectric nonlinear optical device

An apparatus and method are provided for generating harmonic light from a pump beam that is impinged on a metasurface comprising a plurality of all-dielectric resonator bodies. A multiple quantum well structure formed in each resonator body includes asymmetric coupled quantum wells having intersubband transition frequencies that couple to Mie resonances of the resonator bodies.

Sarma, Raktim↗
DOE OSTI2024

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. Here we present a new distributed computing framework (BigChem), which allows for an efficient solution of many quantum chemistry problems in parallel. BigChem is designed to be easily composable and leverages industry-standard middleware (e.g., Celery, RabbitMQ, and Redis) for distributed approaches to large scale problems. BigChem can harness any collection of worker nodes, including ones on cloud providers (such as AWS or Azure), local clusters, or supercomputer centers (and any mixture of these). BigChem builds upon MolSSI packages, such as QCEngine to standardize the operation of numerous computational chemistry programs, demonstrated here with Psi4, xtb, geomeTRIC, and TeraChem. BigChem delivers full utilization of compute resources at scale, offers a programable canvas for designing sophisticated quantum chemistry workflows, and is fault tolerant to node failures and network disruptions. We demonstrate linear scalability of BigChem running computational chemistry workloads on up to 125 GPUs. Finally, we present ChemCloud, a web API to BigChem and successor to TeraChem Cloud. ChemCloud delivers scalable and secure access to BigChem over the Internet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Characterization of the transport properties of channel delta-doped structures by light-modulated Shubnikov-de Haas measurements

The transport properties of channel delta-doped quantum well structures were characterized by conventional Hall effect and light-modulated Shubnikov-de Haas (SdH) effect measurements. The large number of carriers that become available due to the delta-doping of the channel, leads to an apparent degeneracy in the well. As a result of this degeneracy, the carrier mobility remains constant as a function of temperature from 300 K down to 1.4 K. The large amount of impurity scattering, associated with the overlap of the charge carriers and the dopants, resulted in low carrier mobilities and restricted the observation of the oscillatory magneto-resistance used to characterize the two-dimensional electron gas (2DEG) by conventional SdH measurements. By light-modulating the carriers, we were able to observe the SdH oscillation at low magnetic fields, below 1.4 tesla, and derive a value for the quantum scattering time. Our results for the ratio of the transport and quantum scattering times are lower than those previously measured for similar structures using much higher magnetic fields.

Mena, R. A.↗
DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

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

Asymptotic non-flatness of an effective black hole model based on loop quantum gravity

For any non-rotating effective quantum (uncharged) black hole model to be viable, its asymptotic structure of spacetime should reduce to that of a Schwarzschild black hole. After examining the asymptotic structure of quantum black holes proposed in Ashtekar et al., (2018), in this study we find that the solution is actually not asymptotically flat. Departure from asymptotically flat spacetime is a direct consequence of the quantum parameters included in the model. Moreover, since the property of asymptotic flatness needs to be explicitly invoked, for instance, in relating the black hole and the white hole masses, it thereby raises a serious concern about the consistency of this model in view of the classical limit.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1995

Long-Wavelength-Infrared Hot-Electron Transistor

Dark current reduced by energy-discriminating quantum filter. Very long-wavelength-infrared hot-electron transistor developed. Device detects photons at wavelengths around 16 micrometers. Comprises photodector integrated with energy-discriminating quantum filter in multiple-quantum-well structure. Made of variously doped and undoped layers of GaAs (quantum wells) and Al(x)Ga(1-x)As (barriers between wells). In transistor, bound-to-continuum GaAs/Al(x)Ga(1-x)As multiple-quantum-well infrared photodectors (QWIP) serves as photosensitive emitter. Wide quantum well serves as base, and there is thick barrier between base and collector. Combination of barrier and base quantum well acts as energy-discriminating filter: electrons with higher energies pass through filter to collector, those with lower energies blocked and diverted from output-current path through base contact.

Gunapala, Sarath D.↗
DOE OSTI2021

Electronic circuit for control or coupling of single charges or spins and methods therefor

A quantum dot structure having a split-gate geometry is provided. The quantum dot is configured for incorporation into a quantum dot array of a quantum processing unit. A gap between a reservoir accumulation gate and a quantum dot accumulation gate provides a tunnel barrier between an electric charge reservoir and a quantum dot well. An electrical potential applied to the gates defines a tunnel barrier height, width and charge tunneling rate between the well and the reservoir without relying on any barrier gate to control the charge tunneling rate.

Pioro-Ladriere, Michel↗
DOE OSTI2022

Perovskite superlattices with efficient carrier dynamics

Compared with their three-dimensional (3D) counterparts, low-dimensional metal halide perovskites (2D and quasi-2D; B 2 A n-1 M n X 3n+1 , such as B = R-NH 3 + , A = HC(NH 2 ) 2 + , Cs + ; M = Pb 2+ , Sn 2+ ; X = Cl - , Br - , I - ) with periodic inorganic-organic structures have shown promising stability and hysteresis-free electrical performance. However, their unique multiple-quantum-well structure limits the device efficiencies because of the grain boundaries and randomly oriented quantum wells in polycrystals. In single crystals, the carrier transport through the thickness direction is hindered by the layered insulating organic spacers. Furthermore, the strong quantum confinement from the organic spacers limits the generation and transport of free carriers. Also, lead-free metal halide perovskites have been developed but their device performance is limited by their low crystallinity and structural instability 11 . Here, in this paper, we report a low-dimensional metal halide perovskite BA 2 MA n-1 Sn n I 3n+1 (BA, butylammonium; MA, methylammonium; n = 1, 3, 5) superlattice by chemical epitaxy. The inorganic slabs are aligned vertical to the substrate and interconnected in a criss-cross 2D network parallel to the substrate, leading to efficient carrier transport in three dimensions. A lattice-mismatched substrate compresses the organic spacers, which weakens the quantum confinement. The performance of a superlattice solar cell has been certified under the quasi-steady state, showing a stable 12.36% photoelectric conversion efficiency. Moreover, an intraband exciton relaxation process may have yielded an unusually high open-circuit voltage (V OC ).

36 MATERIALS SCIENCE↗
NASA NTRS1997

Bohm's Quantum Potential and the Visualization of Molecular Structure

David Bohm's ontological interpretation of quantum theory can shed light on otherwise counter-intuitive quantum mechanical phenomena including chemical bonding. In the field of quantum chemistry, Richard Bader has shown that the topology of the Laplacian of the electronic charge density characterizes many features of molecular structure and reactivity. Visual and computational examination suggests that the Laplacian of Bader and the quantum potential of Bohm are morphologically equivalent. It appears that Bohmian mechanics and the quantum potential can make chemistry as clear as they makes physics.

Levit, Creon↗
DOE OSTI2022

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

Visualizing 3D molecular structures is crucial to understanding and predicting their chemical behavior. However, static 2D hand-drawn skeletal structures remain the preferred method of chemical communication. Here, we combine cutting-edge technologies in augmented reality (AR), machine learning, and computational chemistry to develop MolAR, an open-source mobile application for visualizing molecules in AR directly from their hand-drawn chemical structures. Users can also visualize any molecule or protein directly from its name or protein data bank ID and compute chemical properties in real time via quantum chemistry cloud computing. MolAR provides an easily accessible platform for the scientific community to visualize and interact with 3D molecular structures in an immersive and engaging way.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Optically addressed spatial light modulators by MBE-grown nipi MQW structures

Promising approaches for achieving optically addressed spatial light modulators (O-SLMs) are investigated based on combining nipi and multiple quantum well structures. Theoretical aspects of photooptic effects achievable in such structures are treated. Test structures are grown by molecular beam epitaxy using two material systems. (In,Ga)As/GaAs and (Al,Ga)As/GaAs. Experiments show large optically controlled modulation of the absorption coefficient in the quantum well layers, a log power dependence on the control signal, millisecond and shorter time response, and generally predictable behavior. The results are encouraging for several different O-SLM device structures proposed.

Maserjian, Joseph↗
DOE OSTI2023

Protein3D: Enabling analysis and extraction of metal‐containing sites from the Protein Data Bank with molSimplify

Abstract Metalloenzymes catalyze a wide range of chemical transformations, with the active site residues playing a key role in modulating chemical reactivity and selectivity. Unlike smaller synthetic catalysts, a metalloenzyme active site is embedded in a larger protein, which makes interrogation of electronic properties and geometric features with quantum mechanical calculations challenging. Here we implement the ability to fetch crystallographic structures from the Protein Data Bank and analyze the metal binding sites in the program molSimplify. We show the usefulness of the newly created protein3D class to extract the local environment around non‐heme iron enzymes containing a two histidine motif and prepare 372 structures for quantum mechanical calculations. Our implementation of protein3D serves to expand the range of systems molSimplify can be used to analyze and will enable high‐throughput study of metal‐containing active sites in proteins.

Edholm, Freya↗
DOE OSTI2021

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Perspective on Sustainable Computational Chemistry Software Development and Integration

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Molecular beam epitaxy engineered III-V semiconductor structures for low-power optically addressed spatial light modulators

Device approaches are investigated for optically addressed SLMs based on molecular-beam epitaxy (MBE) engineered III-V materials and structures. Strong photooptic effects can be achieved in periodically delta-doped multiple-quantum-well structures, but are still insufficient for high-contrast modulation with only single- or double-pass absorption through active layers of practical thickness. The asymmetric Fabry-Perot cavity approach is employed to permit extinction of light due to interference of light reflected from the front and back surfaces of the cavity. This approach is realized with an all-MBE-grown structure consisting of GaAs/AlAs quarter-wave stack reflector grown over the GaAs substrate as the high reflectance mirror and the GaAs surface as the low reflectance mirror. High-contrast modulation is achieved using a low-power InGaAs/GaAs quantum well laser for the control signal.

Larsson, Anders G.↗