Modelling of disordered multimillion atom quantum dot systems
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disorder tight binding modeling quantum dot↗
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Quantum Leap: Evaluating the Feasibility of Quantum Machine Learning Using NASA Earth Observational Data
This study explores the feasibility of leveraging quantum machine learning (QML) to analyze NASA Earth Observational (EO) data for climate change research, with a particular focus on the phenomenon of ”crop frosting” which has become more prevalent due to climate change. We implemented and evaluated two QML models, the Variational Quantum Classifier (VQC) and Quantum Support Vector Classifier (QSVC), in both simulated and real quantum computing environments using a 127 qubit IBM quantum processor. Our study emphasizes the scientific rigor in comparing these quantum models with a classical Support Vector Machine (SVM) classifier, highlighting their performance in processing climate data. The results offer valuable insights into the potential scientific advantages, limitations, and scalability of QML for analyzing EO datasets, thus paving the way for more advanced climate modeling and predictive analytics using quantum computing. We showcased how Environmental Interaction Knowledge Graphs (EIKGs) and Digital Twins (DTs) can be integrated into this study. This research underscores the transformative potential of Classical and QML leveraging KGs and DT to address the multifaceted challenges posed by climate change.
Quantum Computing↗
An Acoustic Charge Transport Imager for High Definition Television Applications: Reliability Modeling and Parametric Yield Prediction of GaAs Multiple Quantum Well Avalanche Photodiodes
Reliability modeling and parametric yield prediction of GaAs/AlGaAs multiple quantum well (MQW) avalanche photodiodes (APDs), which are of interest as an ultra-low noise image capture mechanism for high definition systems, have been investigated. First, the effect of various doping methods on the reliability of GaAs/AlGaAs multiple quantum well (MQW) avalanche photodiode (APD) structures fabricated by molecular beam epitaxy is investigated. Reliability is examined by accelerated life tests by monitoring dark current and breakdown voltage. Median device lifetime and the activation energy of the degradation mechanism are computed for undoped, doped-barrier, and doped-well APD structures. Lifetimes for each device structure are examined via a statistically designed experiment. Analysis of variance shows that dark-current is affected primarily by device diameter, temperature and stressing time, and breakdown voltage depends on the diameter, stressing time and APD type. It is concluded that the undoped APD has the highest reliability, followed by the doped well and doped barrier devices, respectively. To determine the source of the degradation mechanism for each device structure, failure analysis using the electron-beam induced current method is performed. This analysis reveals some degree of device degradation caused by ionic impurities in the passivation layer, and energy-dispersive spectrometry subsequently verified the presence of ionic sodium as the primary contaminant. However, since all device structures are similarly passivated, sodium contamination alone does not account for the observed variation between the differently doped APDs. This effect is explained by the dopant migration during stressing, which is verified by free carrier concentration measurements using the capacitance-voltage technique.
Hunt, W. D.↗
Modeling and Simulation of Semiconductor Quantum Well Structures and Lasers
In this talk I will cover two aspects of modeling and simulation efforts at NASA Ames Research Center. In the quantum well structure simulation, we typically start from the quantum mechanical calculation of the quantum well structures for the confined/and unconfined eigen states and functions. A bandstructure calculation of the k*p type is then performed for the confined valence states. This information is then used to computer the optical gain and refractive index of the quantum well structures by solving the linearized multiband semiconductor Bloch equations with the many-body interactions included. In our laser simulation, we typically solve the envelope equations for the laser field in space-time domain, coupled with a reduced set of material equations using the microscopic calculation of the first step. Finally I will show some examples of both aspects of simulation and modeling.
Ning, Cun-Zheng↗
Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model
The continued down-scaling of electronic devices, in particular the commercially dominant MOSFET, will force a fundamental change in the process of new electronics technology development in the next five to ten years. The cost of developing new technology generations is soaring along with the price of new fabrication facilities, even as competitive pressure intensifies to bring this new technology to market faster than ever before. To reduce cost and time to market, device simulation must become a more fundamental, indeed dominant, part of the technology development cycle. In order to produce these benefits, simulation accuracy must improve markedly. At the same time, device physics will become more complex, with the rapid increase in various small-geometry and quantum effects. This work describes both an approach to device simulator development and a physical model which advance the effort to meet the tremendous electronic device simulation challenge described above. The device simulation approach is to specify the physical model at a high level to a general-purpose (but highly efficient) partial differential equation solver (in this case PROPHET, developed by Lucent Technologies), which then simulates the model in 1-D, 2-D, or 3-D for a specified device and test regime. This approach allows for the rapid investigation of a wide range of device models and effects, which is certainly essential for device simulation to catch up with, and then stay ahead of, electronic device technology of the present and future. The physical device model used in this work is the density-gradient (DG) quantum correction to the drift-diffusion model [Ancona, Phys. Rev. B 35(5), 7959 (1987)]. This model adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We used the DG model in 1-D and 2-D (for the first time) to simulate both bipolar and unipolar devices. Simulations of heavily-doped, short-base diodes indicated that the DG quantum corrections do not have a large effect on the IN characteristics of electronic devices without heteroj unction s. On the other hand, ultra-small MOSFETs certainly exhibit important quantum effects that the DG model will include: quantum repulsion of the inversion and gate charges from the oxide interfaces, and quantum tunneling through thin gate oxides. We present initial results of 2-D DG simulations of ultra-small MOSFETs. Subtle but important issues involving the specification of the model, boundary conditions, and interface constraints for DG simulation of MOSFETs will also be illuminated.
Biegal, Bryan A.↗
Phase space flow of particles in squeezed states
The manipulation of noise and uncertainty in squeezed states is governed by the wave nature of the quantum mechanical particles in these states. This paper uses a deterministic model of quantum mechanics in which real guiding waves control the flow of localized particles. This model will be used to examine the phase space flow of particles in typical squeezed states.
Ceperley, Peter H.↗
Exploring Li-Air Batteries for High Specific Energy and High Power Applications: A Simulation Study
Commercialization of lithium-air batteries face many challenges, such as electrolyte decomposition, short cycle life, low energy efficiency, low power density, etc. However, commercialization of Li-air batteries for mass sensitive applications such as electric vehicles, portable power source, and drones is more challenging due to additional constraints of safety, electrolyte evaporation, high specific energy requirements, and reliable discharge times. In this presentation, we will present our finite element simulation results comparing Li-O2 and Li-air batteries using power density, energy density, specific power, and discharge times as metrics to evaluate different electrolytes and electrode geometry to reduce total mass and maximize discharge current. We use a finite element model and a discharge product model developed in which is based on porous electrode and concentrated electrolyte theories and the discharge product is modeled using quantum tunneling; for reaction kinetics and oxygen diffusion, an improved model was used. The electrolyte properties such as ion conductivity and ion diffusion were obtained from Molecular Dynamics (MD) simulations while the other parameters for the finite element model were calibrated to match experiments at high discharge current densities (>1.5 mA/cm2). The mass densities of different electrolytes were computed using MD simulations as well. For this presentation, we examine the practical electrochemical mass of a system at different current ratings, the sensitivity of mass to the use of ambient air as compared to pure oxygen as well as the electrolyte, which affects maximum current density and the total mass associated with the electrolyte (which includes the mass of additional components), and, the optimization of battery geometry for total discharge time, average discharge voltage, maximum discharge current, and minimum electrochemical mass.
Mehta, M.↗
A Multi-Physics Study on High-Specific Power Li-O2 Batteries for Electric Aircraft
Commercialization of lithium-air batteries faces many challenges, such as electrolyte decomposition, short cycle life, low energy and power density, etc. However, commercialization of Li-O2 batteries for aeronautics is much more challenging due to additional safety constraints on cyclability and performance (high specific power and specific energy). For this presentation, we will discuss inter-related aspects of physics-based modeling of a pack: cell and battery model calibration. In addition, we will evaluate and present optimal battery designs for high discharge current density, high discharge time, and low battery mass using simulation-based optimization.The Finite Element Model (FEM) used to simulate a Li-O2 cell is based on the work of Bevara [1]. The different aspects of the model are based on: porous electrode theory and concentrated electrolyte theory; quantum tunneling model for the resistance of conformal layer of discharge product (Li2O2) [1]; Butler-Volmer kinetics for electrochemical reaction; Fick's diffusion for oxygen transport; and an oxygen dissolution model is applied at the air/electrolyte interface [2]. The electrolyte properties such as ion conductivity, ion diffusion, oxygen diffusion, and mass density of the electrolyte were taken from Molecular Dynamics (MD) simulations [3]; while the other model parameters, which includes mass of cell components, were calibrated to match experiments at high discharge current densities. The cell mass includes the anode, cathode, separator, electrolyte, and other components (such as current collector). This calibrated model is used to perform parametric studies on cathode thickness, porosity, tortuosity, carbon particle size, electrolyte transport and material properties, partial pressure of oxygen, discharge time, and discharge current density to study optimal designs for high specific power and energy. References:1. Bevara, V. & Andrei, P. (2014), J. Electrochem. Soc. 161 (14), A2068-A2079.2.Mehta, M. & Andrei, P. (2015), J. Power Sources. 286, 299-308.3.Liyana-Arachchi, T.; Haskins, J.; Burke, C.; Diederichsen, K.; McCloskey, B.; & Lawson, J. (2018), J. Phys. Chem. B. 122 (36), 8548 - 8559.4.Choi, W.; Kikumoto, H.; Choudhary, R. & Ooka, R. (2018), Applied Energy, 209, 306-321.
Mehta, Mohit↗
Exact quantum cross sections for a three dimensional angle dependent model for three body reactions
Quantum mechanical reactive cross sections reported for three dimensional angle dependent model surface
Baer, M.↗
Influence of damping on quantum interference - An exactly soluble model
This paper reports the result of a calculation which shows the effect of damping on the quantum interference of two Gaussian wave packets in a harmonic potential. The influence-functional method, which seems to be the most appropriate one for this kind of calculation, is used. It is shown that quantum-interference effects are severely diminished by the presence of damping even when its influence on the system is only light. The corrections to the undamped formulas are always expressible in terms of the phenomenological damping constant, the temperature (in the high-temperature limit), the cutoff frequency of the reservoir oscillators, and the mean number of quanta of energy intially present in the system. Both weakly and strongly damped systems are analyzed in the regime of low and high temperatures.
Caldeira, A. O.↗
Numerical algorithms developed for carrier transport in nanoelectronic devices: recursive green functions, NEGF, and multiple sequential scattering
Quantitative simulations of carrier transport in physical systems that are of the size of a few nanometers require the use of quantum mechanical models at a very fundamental level.
quantum dots alloy tight binding↗
Diffusion lengths in irradiated N/P InP-on-Si solar cells
Indium phosphide (InP) solar cells were made on silicon (Si) wafers (InP/Si) by to take advantage of both the radiation-hardness properties of the InP solar cell and the light weight and low cost of Si wafers. The InP/Si cell application is for long duration and/or high radiation orbit space missions. Spire has made N/P InP/Si cells of sizes up to 2 cm by 4 cm with beginning-of-life (BOL) AM0 efficiencies over 13% (one-sun, 28C). These InP/Si cells have higher absolute efficiency and power density after a high radiation dose than gallium arsenide (GaAs) or silicon (Si) solar cells after a fluence of about 2e15 1 MeV electrons/sq. cm. In this work, we investigate the minority carrier (electron) base diffusion lengths in the N/P InP/Si cells. A quantum efficiency model was constructed for a 12% BOL AM0 N/P InP/Si cell which agreed well with the absolutely measured quantum efficiency and the sun-simulator measured AM0 photocurrent (30.1 mA/sq. cm). This model was then used to generate a table of AM0 photocurrents for a range of base diffusion lengths. AM0 photocurrents were then measured for irradiations up to 7.7e16 1 MeV electrons/sq. cm (the 12% BOL cell was 8% after the final irradiation). By comparing the measured photocurrents with the predicted photocurrents, base diffusion lengths were assigned at each fluence level. A damage coefficient K of 4e-8 and a starting (unirradiated) base electron diffusion length of 0.8 microns fits the data well. The quantum efficiency was measured again at the end of the experiment to verify that the photocurrent predicted by the model (25.5 mA/sq. cm) agreed with the simulator-measured photocurrent after irradiation (25.7 mA/sq. cm).
Wojtczuk, Steven↗
A new model of monodeuterated ethane (C2H5D) spectrum: Enabling sensitive constraints on the D/H in ethane emission in comets
Similar to ethane (C2H6), monodeuterated ethane (C2H5D) has a bright series of Q-branches in the CH stretch region, between about 2960 - 3020 cm (3.38 - 3.31 µm). As the progressions in the different isotopes are slightly offset from one another, the new C2H5D model enables sensitive constrains of the D/H ratio in spectra from comets, in organics across the Solar System and beyond. Specifically, the D/H ratio of organic molecules in comets is a critical cosmogenic indicator, which not only provides insights into the formation processes of our Solar System, but also allows for a test of our understanding of solid-state astrochemistry. High D/H ratios are predicted in a number of astrochemical models, which can be benchmarked using the new spectroscopic information of C2H5D and C2H6. We present a quantum band model for C2H5D in the mid-infrared. Our model is based on rotationally resolved spectra of C2H5D and C2H6 obtained at 85K between 2050 - 3050 per cm (4.88 - 3.28 µm) using a Bruker IFS-125HR equipped with a cryogenic Herriott cell at JPL. High-level quantum chemical calculations were carried out at the CCSD(T)/ANO1 level of theory to aid vibrational assignments, with the anharmonic frequencies and vibrational corrections determined from second-order vibrational perturbation theory (VPT2). As a first demonstration of the applicability of the model, we obtained a stringent upper limit to the organic D/H ratio (18.2 VSMOW) in comet C/2007 W1 (Boattini) from high resolution fluorescence spectra obtained with Keck/NIRSPEC.
Kirstin D. Doney↗
Quantum Approximate Methods for the Atomistic Modeling of Multicomponent Alloys
This chapter describes the role of quantum approximate methods in the understanding of complex multicomponent alloys at the atomic level. The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations and simplifications in otherwise rigorous theoretical schemes. As a promising example of the role that such approximate methods might have in the development of complex systems, the BFS method for alloys is presented and applied to Ru-rich Ni-base superalloys and also to the NiAI(Ti,Cu) system, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of such complex systems.
Bozzolo, Guillermo↗
Optical model methods of predicting nuclide production from spallation reactions
Quantum mechanical optical model methods for calculating isotope production cross sections from the spallation of heavy nuclei by high-energy protons are developed from a modified abrasion-ablation collision formalism. The abrasion step is treated quantum-mechanically as a knockout process which leaves the residual prefragment nucleus in an excited state. In ablation the prefragment deexcites to produce the final fragment. The excitation energies of the prefragments are estimated from a combination of liquid drop and frictional-spectator interaction considerations. Estimates of elemental and isotopic production cross sections are in good agreement with recently published cross section measurements.
NASA Discipline Radiation Health↗
Generation of Squeezed Light Using Photorefractive Degenerate Two-Wave Mixing
We present a quantum nonlinear model of two-wave mixing in a lossless photorefractive medium. A set of equations describing the quantum nonlinear coupling for the field operators is obtained. It is found that, to the second power term, the commutation relationship is maintained. The expectation values for the photon number concur with those of the classical electromagnetic theory when the initial intensities of the two beams are strong. We also calculate the quantum fluctuations of the two beams initially in the coherent state. With an appropriate choice of phase, quadrature squeezing or number state squeezing can be produced.
Lu, Yajun↗
Functional nanocomposites prepared by self-assembly and polymerization of diacetylene surfactants and silicic acid
Conjugated polymer/silica nanocomposites with hexagonal, cubic, or lamellar mesoscopic order were synthesized by self-assembly using polymerizable amphiphilic diacetylene molecules as both structure-directing agents and monomers. The self-assembly procedure is rapid and incorporates the organic monomers uniformly within a highly ordered, inorganic environment. By tailoring the size of the oligo(ethylene glycol) headgroup of the diacetylene-containing surfactant, we varied the resulting self-assembled mesophases of the composite material. The nanostructured inorganic host altered the diacetylene polymerization behavior, and the resulting nanocomposites show unique thermo-, mechano-, and solvatochromic properties. Polymerization of the incorporated surfactants resulted in polydiacetylene (PDA)/silica nanocomposites that were optically transparent and mechanically robust. Molecular modeling and quantum calculations and (13)C spin-lattice relaxation times (T(1)) of the PDA/silica nanocomposites indicated that the surfactant monomers can be uniformly organized into precise spatial arrangements prior to polymerization. Nanoindentation and gas transport experiments showed that these nanocomposite films have increased hardness and reduced permeability as compared to pure PDA. Our work demonstrates polymerizable surfactant/silica self-assembly to be an efficient, general approach to the formation of nanostructured conjugated polymers. The nanostructured inorganic framework serves to protect, stabilize, and orient the polymer, mediate its performance, and provide sufficient mechanical and chemical stability to enable integration of conjugated polymers into devices and microsystems.
NASA Discipline Life Support Systems↗
Scheme for Quantum Computing Immune to Decoherence
A constructive scheme has been devised to enable mapping of any quantum computation into a spintronic circuit in which the computation is encoded in a basis that is, in principle, immune to quantum decoherence. The scheme is implemented by an algorithm that utilizes multiple physical spins to encode each logical bit in such a way that collective errors affecting all the physical spins do not disturb the logical bit. The scheme is expected to be of use to experimenters working on spintronic implementations of quantum logic. Spintronic computing devices use quantum-mechanical spins (typically, electron spins) to encode logical bits. Bits thus encoded (denoted qubits) are potentially susceptible to errors caused by noise and decoherence. The traditional model of quantum computation is based partly on the assumption that each qubit is implemented by use of a single two-state quantum system, such as an electron or other spin-1.2 particle. It can be surprisingly difficult to achieve certain gate operations . most notably, those of arbitrary 1-qubit gates . in spintronic hardware according to this model. However, ironically, certain 2-qubit interactions (in particular, spin-spin exchange interactions) can be achieved relatively easily in spintronic hardware. Therefore, it would be fortunate if it were possible to implement any 1-qubit gate by use of a spin-spin exchange interaction. While such a direct representation is not possible, it is possible to achieve an arbitrary 1-qubit gate indirectly by means of a sequence of four spin-spin exchange interactions, which could be implemented by use of four exchange gates. Accordingly, the present scheme provides for mapping any 1-qubit gate in the logical basis into an equivalent sequence of at most four spin-spin exchange interactions in the physical (encoded) basis. The complexity of the mathematical derivation of the scheme from basic quantum principles precludes a description within this article; it must suffice to report that the derivation provides explicit constructions for finding the exchange couplings in the physical basis needed to implement any arbitrary 1-qubit gate. These constructions lead to spintronic encodings of quantum logic that are more efficient than those of a previously published scheme that utilizes a universal but fixed set of gates.
Williams, Colin↗