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Material variations on an atomic scale enable the quantum mechanical functionality of devices such as resonant tunneling diodes (RTDs), quantum well infrared photodetectors (QWIPs), quantum well lasers, and heterostructure field effect transistors (HFETs).
Future quantum information processing devices will require the use of exotic quantum states, such as specially crafted entangled states, to achieve certain desired computations on demand.
The aerospace industry has a need for new metallic alloys that are lightweight and have high strength at elevated temperatures. The BFS (Bozzolo, Ferrante, and Smith) method is a new, computationally efficient and physically sound quantum semi-perturbative approach for describing metals and their defects. Based on a simple interpretation of the alloy formation process that identifies strain and chemical contributions to the energy of the alloy, the method provides an atom-by-atom description of an alloy. Its implementation requires little more than algebra and the solution of transcendental equations. At the NASA Lewis Research Center, we have demonstrated that BFS can investigate the properties of a large number of alloys with a minimum computational effort on low-level computers. This screening allows the selection of the best alloy candidates for a particular application and, therefore, promises large cost savings over current approaches.
We present two algorithms in the Quantum CONGEST-CLIQUE model of distributed computation that succeed with high probability; one for producing an approximately optimal Steiner Tree, and one for producing an exact spanning arborescence of minimum weight, the analog of a Minimum Spanning Tree in a directed graph, each of which uses O~(n^(1/4)) rounds of communication and O~(n^(9/4)) messages, achieving a lower round and message complexity than any known algorithms in the classical CONGEST-CLIQUE model. The CONGEST distributed computational model allows limited-sized messages to be transmitted within a network described by a communication graph of size n in a series of rounds to address a computational problem. The size limitation for such messages isO(log(n)) bits at each edge of the communication graph per round. The communication graph in the CONGEST-CLIQUE model is fully connected. In the Quantum CONGEST-CLIQUE model, at most O(log(n)) classical and quantum bits (qubits) can be communicated across each edge of the communication graph per round. At a high level, we achieve these results by combining classical algorithms with fast quantum subroutines. These speedups further contribute to understanding what problems can be solved more efficiently when we allow quantum communication in this CONGEST-CLIQUE model of distributed computation.
A recently proposed boundary condition for atomistic computational modeling of semiconductor nanostructures (particularly, quantum dots) is an improved alternative to two prior such boundary conditions. As explained, this boundary condition helps to reduce the amount of computation while maintaining accuracy.
Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.
HybridQ and PySA are open-source tools developed by NASA to support benchmarking, analysis and quantum algorithm development in areas such as simulation, optimization and machine learning. These tools leverage classical hardware acceleration via high-performance computing CPU and GPU architectures and support high-performance computing. HybridQ is a highly extensible platform designed to provide a common framework to integrate multiple state-of-the-art techniques to simulate large scale quantum circuits. PySA is an extensible platform to optimize a classical cost function. We provide an outline of each of these open-source tools and highlight projects using each of these tools in contexts of simulation, optimization and machine learning.
The viscosity and thermal conductivity of nitrogen gas for the temperature range 5 K - 135 K have been computed from the second Chapman-Enskog approximation. Quantum effects, which become appreciable at the lower temperatures, are included by utilizing collision integrals based on quantum theory. A Lennard-Jones (12-6) potential was assumed. The computations yield viscosities about 20 percent lower than those predicted for the high end of this temperature range by the method of corresponding states, but the agreement is excellent when the computed values are compared with existing experimental data.
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AB initio quantum chemical techniques have been used to investigate weakly bound complexes of H2O and SO2. An energy gradient program was used to locate stable structures for the H2O, SO2 complexes, and SCF calculations were carried out to determine the binding energies of complexes with multiple water molecules. A 4-31G basis set was used for most potential energy searches. More accurate basis sets including a generally contracted basis set with d orbitals on the sulfur were used for geometry and binding energy verification. For single water complexes, five different stable geometries were located with binding energies between 4 and 11 Kcal mol(-1), suggesting a binding shell for H2O around SO2 and a mechanism for the formation of an SO2-containing water droplet. Calculations on one of the complexes utilizing a larger double zeta basis and d functions on the sulfur atom lead to adjusted binding energies in the range 3 to 8 Kcal mol(-1). Very little charge transfer between SO2 and H2O was present. Addition of more than one H2O was found to be energetically favorable although the addition of the fourth water in certain geometries did not increase the stability of the complex. An alternative mechanism for the tropospheric gas phase production of acid rain is suggested.
Although the Landau-Teller vibrational model accurately predicts vibrational excitation process in post-shock and compressing flows, it under-predicts the rate of de-excitation in cooling and expanding flows. In the present paper, detailed calculations of the vibrational relaxation process of N2 and CO in cooling flows are conducted. A coupled set of vibrational transition rate equations and quasi-one-dimensional fluid dynamic equations is solved. Multiple quantum level transition rates are computed using SSH theory. The SSH transition rate results are compared with available experimental data and other theoretical models. Vibration-vibration exchange collisions are responsible for some vibrational relaxation acceleration in situations of high vibrational temperature and low translational temperature. The present results support the relaxation mechanisms proposed by Bray and by Treanor Rich and Rehm.
In this work, we investigate loss landscapes of the variational quantum eigensolver (VQE) by quantifying the number of local minima through empirical analyses. We focus on minimal models in chemistry and physics so that we can do a complete analysis using more computationally expensive tools. We employ Hessian eigenvalue calculations and the nudged elastic band algorithm to characterize these landscapes. Our results expand upon the existing literature by highlighting the optimization challenges faced by VQE. We find that, as the number of parameters in our ansatz increases, the number of basins increases while the corresponding loss function values converge toward the global minimum value. This observation implies that overparameterization may lead to an ``effective convexity'' in VQE loss landscapes, a phenomenon supported by theoretical and numerical work in classical machine learning.
We show that quantum effects are likely to significantly degrade the performance of MOSFETs (metal oxide semiconductor field effect transistor) as these devices are scaled below 100 nm channel length and 2 nm oxide thickness over the next decade. A general and computationally efficient electronic device model including quantum effects would allow us to monitor and mitigate these effects. Full quantum models are too expensive in multi-dimensions. Using a general but efficient PDE solver called PROPHET, we implemented the density-gradient (DG) quantum correction to the industry-dominant classical drift-diffusion (DD) model. The DG model efficiently includes quantum carrier profile smoothing and tunneling in multi-dimensions and for any electronic device structure. We show that the DG model reduces DD model error from as much as 50% down to a few percent in comparison to thin oxide MOS capacitance measurements. We also show the first DG simulations of gate oxide tunneling and transverse current flow in ultra-scaled MOSFETs. The advantages of rapid model implementation using the PDE solver approach will be demonstrated, as well as the applicability of the DG model to any electronic device structure.
Over the last decade, it has become apparent that the most effective approach for determining highly accurate rotational and rovibrational line lists for molecules of interest in planetary atmospheres and other astrophysical environments is through a combination of highresolution laboratory experiments coupled with state-of-the art ab initio quantum chemistry methods. The approach involves computing the most accurate potential energy surface (PES) possible using state-of-the art electronic structure methods, followed by computing rotational and rovibrational energy levels using an exact variational method to solve the nuclear Schrödinger equation. Then, reliable experimental data from high-resolution experiments is used to refine the ab initio PES in order to improve the accuracy of the computed energy levels and transition energies. From the refinement step, we have been able to achieve an accuracy of approximately 0.015 cm-1 for rovibrational transition energies, and even better for purely rotational transitions. This combined "experiment / theory" approach allows for determination of essentially a complete line list, with hundreds of millions of transitions, and having the transition energies and intensities be highly accurate. Our group has successfully applied this approach to determine highly accurate line lists for NH3, CO2 and isotopologues, and SO2 and isotopologues. Here I will report our latest results for CO2 and SO2 including all isotopologues. Comparisons to the available data in HITRAN2012 and other available databases will be shown, though we note that our line lists for SO2 are significantly more complete than any other databases. Since it is important to span a large temperature range in order to model the spectral signature of Venus as well as exoplanets, we will demonstrate how the spectra change on going from low temperatures (100 K) to higher temperatures (500 K to 1500 K).
Quantum Entanglement Molecular Absorption Spectrum Simulator (QE-MASS) is a computer program for simulating two photon molecular-absorption spectroscopy using quantum-entangled photons. More specifically, QE-MASS simulates the molecular absorption of two quantum-entangled photons generated by the spontaneous parametric down-conversion (SPDC) of a fixed-frequency photon from a laser. The two-photon absorption process is modeled via a combination of rovibrational and electronic single-photon transitions, using a wave-function formalism. A two-photon absorption cross section as a function of the entanglement delay time between the two photons is computed, then subjected to a fast Fourier transform to produce an energy spectrum. The program then detects peaks in the Fourier spectrum and displays the energy levels of very short-lived intermediate quantum states (or virtual states) of the molecule. Such virtual states were only previously accessible using ultra-fast (femtosecond) laser systems. However, with the use of a single-frequency continuous wave laser to produce SPDC photons, and QEMASS program, these short-lived molecular states can now be studied using much simpler laser systems. QE-MASS can also show the dependence of the Fourier spectrum on the tuning range of the entanglement time of any externally introduced optical-path delay time. QE-MASS can be extended to any molecule for which an appropriate spectroscopic database is available. It is a means of performing an a priori parametric analysis of entangled photon spectroscopy for development and implementation of emerging quantum-spectroscopic sensing techniques. QE-MASS is currently implemented using the Mathcad software package.
Multi-junction solar cells are attractive for space applications because they can be designed to convert a larger fraction of AMO into electrical power at a lower cost than single-junction cells. The performance of multi-junction cells is much more sensitive to the spectral irradiance of the illuminating source than single-junction cells. The design of high efficiency multi-junction cells for space applications requires matching the optoelectronic properties of the junctions to AMO spectral irradiance. Unlike single-junction cells, it is not possible to carry out quantum efficiency measurements using only a monochromatic probe beam and determining the cell short-circuit current assuming linearity of the quantum efficiency. Additionally, current-voltage characteristics can not be calculated from measurements under non-AMO light sources using spectral-correction methods. There are reports in the literature on characterizing the performance of multi junction cells by measuring and convoluting the quantum efficiency of each junction with the spectral irradiance; the technique is of limited value for the characterization of cell performance under AMO power-generating conditions. We report the results of research to develop instrumentation and techniques for characterizing multi junction solar cells for space . An integrated system is described which consists of a standard lamp, spectral radiometer, dual-source solar simulator, and personal computer based current-voltage and quantum efficiency equipment. The spectral radiometer is calibrated regularly using the tungsten-halogen standard lamp which has a calibration based on NIST scales. The solar simulator produces the light bias beam for current-voltage and cell quantum efficiency measurements. The calibrated spectral radiometer is used to 'fit' the spectral irradiance of the dual-source solar simulator to WRL AMO data. The quantum efficiency apparatus includes a monochromatic probe beam for measuring the absolute cell quantum efficiency at various voltage biases, including the voltage bias corresponding to the maximum-power point under AMO light bias. The details of the procedures to 'fit' the spectral irradiance to AMO will be discussed. An assessment of the role of the accuracy of the 'fit' of the spectral irradiance and probe beam intensity on measured cell characteristics will be presented. quantum efficiencies were measured with both spectral light bias and AMO light bias; the measurements show striking differences. Spectral irradiances were convoluted with cell quantum efficiencies to calculate cell currents as function of voltage. The calculated currents compare with measured currents at the 1% level. Measurements on a variety of multi-junction cells will be presented. The dependence of defects in junctions on cell quantum efficiencies measured under light and voltage bias conditions will be presented. Comments will be made on issues related to standards for calibration, and limitations of the instrumentation and techniques. Expeditious development of multi-junction solar cell technology for space presents challenges for cell characterization in the laboratory.
Computer methods for calculating eigenvalue and eigenvectors of real symmetric matrices arising in problems of molecular quantum mechanics
Impact ionization across the band-edge discontinuity of quantum-well heterostructures is studied theoretically. A heterolayer structure of alternating Al(x)Ga(1-x)As and GaAs layers is considered where the GaAs layers are heavily doped with donors. Thus a large number of electrons is confined to the quantum-well region. Incident electrons are heated up by applied electric fields and collide with the electrons confined in the well regions. Both the ionization rate as a function of the incident energy, and average ionization rates are computed. Device applications of such multiple quantum-well structures and the possibility of a complete analog to the conventional photomultiplier are discussed.