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All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Computational Materials Program for Alloy Design

The research program sponsored by this grant, "Computational Materials Program for Alloy Design", covers a period of time of enormous change in the emerging field of computational materials science. The computational materials program started with the development of the BFS method for alloys, a quantum approximate method for atomistic analysis of alloys specifically tailored to effectively deal with the current challenges in the area of atomistic modeling and to support modern experimental programs. During the grant period, the program benefited from steady growth which, as detailed below, far exceeds its original set of goals and objectives. Not surprisingly, by the end of this grant, the methodology and the computational materials program became an established force in the materials communitiy, with substantial impact in several areas. Major achievements during the duration of the grant include the completion of a Level 1 Milestone for the HITEMP program at NASA Glenn, consisting of the planning, development and organization of an international conference held at the Ohio Aerospace Institute in August of 2002, finalizing a period of rapid insertion of the methodology in the research community worlwide. The conference, attended by citizens of 17 countries representing various fields of the research community, resulted in a special issue of the leading journal in the area of applied surface science. Another element of the Level 1 Milestone was the presentation of the first version of the Alloy Design Workbench software package, currently known as "adwTools". This software package constitutes the first PC-based piece of software for atomistic simulations for both solid alloys and surfaces in the market.Dissemination of results and insertion in the materials community worldwide was a primary focus during this period. As a result, the P.I. was responsible for presenting 37 contributed talks, 19 invited talks, and publishing 71 articles in peer-reviewed journals, as detailed later in this Report.

Bozzolo, Guillermo↗
NASA NTRS1974

Multidisciplinary research in space sciences and engineering with emphasis on theoretical chemistry

A broad program is reported of research in theoretical chemistry, particularly in molecular quantum and statistical mechanics, directed toward determination of the physical and chemical properties of materials, relation of these macroscopic properties to properties of individual molecules, and determination of the structure and properties of the individual molecules. Abstracts are presented for each research project conducted during the course of the program.

Hirschfelder, J. O.↗
NASA NTRS1982

Quantum-chemical modeling of smectite clays

A self-consistent charge extended Hueckel program is used in modeling isomorphic substitution of Al(3+) by Na(+), K(+), Mg(2+), Fe(2+), and Fe(3+) in the octahedral layer of a dioctahedral smectite clay, such as montmorillonite. Upon comparison of the energies involved in the isomorphic substitution, it is found that the order for successful substitution is as follows: Al(3+), Fe(3+), Mg(2+), Fe(2+), Na(+), which is equivalent to Ca(2+), and then K(+). This ordering is found to be consistent with experimental observation. The calculations also make it possible to determine the possible penetration of metal ions into the clay's 2:1 crystalline layer. For the cases studied, this type of penetration can occur at elevated temperatures into regions where isomorphic substitution has occurred with metal ions that bear a formal charge of less than 3+. The computed behavior of the electronic structure in the presence of isomorphic substitution is found to be similar to behavior associated with semiconductors.

Aronowitz, S.↗
NASA NTRS1997

Computational Nanotechnology Program

The objectives are: (1) development of methodological and computational tool for the quantum chemistry study of carbon nanostructures and (2) development of the fundamental understanding of the bonding, reactivity, and electronic structure of carbon nanostructures. Our calculations have continued to play a central role in understanding the outcome of the carbon nanotube macroscopic production experiment. The calculations on buckyonions offer the resolution of a long controversy between experiment and theory. Our new tight binding method offers increased speed for realistic simulations of large carbon nanostructures.

Scuseria, Gustavo E.↗
NASA NTRSDate not supplied

Independent Technical Assessment of NASA and External Quantum Sensing Capability

The recent FY 2020 federal Research and Development Budget Priorities memo addresses the leadership need in Quantum Information Science (QIS) directing agencies to “prioritize QIS research and development (R&D), which will build the technical and scientific base necessary to explore the next generation of QIS theory, devices, and applications.” Quantum Sensing (QS) is an integral part of QIS. NASA is a key part of the directive to forward American space exploration and commercialization by providing “capabilities that have broad potential applications in space and on Earth.” QS provides an arena for NASA to demonstrate leadership in both areas of the administrative directive. QS uses quantum properties to achieve unprecedented measurement sensitivity and performance, including quantum-enhanced methodologies that outperform their classical counterparts. Typical quantum sensors exploit techniques such as atomic systems, matter waves, quantum entanglement, quantum superposition of states, quantum illumination methods, and manipulation of photons and atoms, in general. Guided by advancements in our ability to generate, manipulate, and control quantum systems, the emerging quantum sensing technologies promise unrivalled sensitivity, resolution, and precision, potentially leading to game-changing applications. Significant gains include technologies important for a range of NASA missions such as remote sensing, in situ measurements, metrology, interferometry, quantum communication, ranging, imaging, radar and lidar receivers, and gravity measurements. NASA Engineering and Safety Center has convened an independent external panel, comprising of Quantum Sensing Experts from Government, DoD, academia, and Federally funded Research and Development Center to conduct an independent technical assessment of the agency's capabilities in Quantum Sensing to understand NASA's internal needs and competencies related to Quantum Sensing and compare agency capabilities with those available externally including industry, academia, and other government agencies. The outcomes of the assessment will help the agency in establishing appropriate strategies and investments to develop and maintain the state-of-the-art sensing competence and capabilities required to meet the agency’s future needs. The External Experts Panel (EEP) is collaborating with HQ, various NASA Center and the representatives in the NASA Quantum Sensing Community of Practice (QS CoP), a part of NASA Sensors and Instrumentation Technical Fellow Technical Discipline Team, in obtaining common, current understanding of agency mission needs where QS can be an important enabler for future needs, and any programs, projects, assets, and technologists working in QS. The EEP organized a Quantum Sensing Workshop of practitioners from industry, academia, other government agencies, external experts, and interested NASA personnel to gather the assessment information. EEP also conducted information gathering on the industry at large, educational institutions, and other government agency research efforts for capture in the assessment database. At the conclusion of this assessment, EEP team will develop findings and conclusions describing NASA’s capabilities for the mission needs, NASA's relative position on new, enabling technologies, and an analysis of the gaps that may present any risks to near-term or far-term mission needs. This presentation will give details of the NASA and External Quantum Sensing Assessment outcomes, findings, observations, and its recommendation to NASA as how it can advance Quantum Sensing technologies and techniques for its science and explorations related missions.

External Quantum Sensing Capability↗
NASA NTRS1997

A Deep Optical Survey of the Ecliptic

This was an observing-intensive investigation into the newly discovered regions of the solar system beyond Neptune. The research was focussed on the use of unique imaging facilities on telescopes atop Mauna Kea, Hawaii, although other observatories (in Arizona and Chile) were also occasionally used. We secured about 20 nights of telescope time per year for our 'Medium Depth Wide Area' survey (JLC96). In this, we covered 5 sq. deg. of sky to apparent red magnitude 24.2. We used a high quantum efficiency Tektronix 2048x2048 CCD for all observations in this program. We secured observing time at the UH 2.2 meter for testing the suitability of a much larger array CCD camera for survey work (an 8192x8192 pixel device). We obtained observing runs at the twin Schmidt telescopes of Kitt Peak National Observatory and Cerro-Tololo InterAmerican Observatory in order to assess the number of bright Kuiper Belt objects, Centaurs and gas giant Trojans.

Jewitt, David↗
NASA NTRS1995

High Performance Parallel Computational Nanotechnology

At a recent press conference, NASA Administrator Dan Goldin encouraged NASA Ames Research Center to take a lead role in promoting research and development of advanced, high-performance computer technology, including nanotechnology. Manufacturers of leading-edge microprocessors currently perform large-scale simulations in the design and verification of semiconductor devices and microprocessors. Recently, the need for this intensive simulation and modeling analysis has greatly increased, due in part to the ever-increasing complexity of these devices, as well as the lessons of experiences such as the Pentium fiasco. Simulation, modeling, testing, and validation will be even more important for designing molecular computers because of the complex specification of millions of atoms, thousands of assembly steps, as well as the simulation and modeling needed to ensure reliable, robust and efficient fabrication of the molecular devices. The software for this capacity does not exist today, but it can be extrapolated from the software currently used in molecular modeling for other applications: semi-empirical methods, ab initio methods, self-consistent field methods, Hartree-Fock methods, molecular mechanics; and simulation methods for diamondoid structures. In as much as it seems clear that the application of such methods in nanotechnology will require powerful, highly powerful systems, this talk will discuss techniques and issues for performing these types of computations on parallel systems. We will describe system design issues (memory, I/O, mass storage, operating system requirements, special user interface issues, interconnects, bandwidths, and programming languages) involved in parallel methods for scalable classical, semiclassical, quantum, molecular mechanics, and continuum models; molecular nanotechnology computer-aided designs (NanoCAD) techniques; visualization using virtual reality techniques of structural models and assembly sequences; software required to control mini robotic manipulators for positional control; scalable numerical algorithms for reliability, verifications and testability. There appears no fundamental obstacle to simulating molecular compilers and molecular computers on high performance parallel computers, just as the Boeing 777 was simulated on a computer before manufacturing it.

Saini, Subhash↗
NASA NTRS2003

Quantum Sensing and Communications Being Developed for Nanotechnology

An interdisciplinary quantum communications and sensing research effort has been underway at the NASA Glenn Research Center since the summer of 2000. Researchers in the Communications Technology, Instrumentation and Controls, and Propulsion and Turbomachinery Divisions have been working together to study and develop techniques that use the principle of quantum entanglement (QE). This work is supported principally by the Nanotechnology Base R&T program at Glenn. As applied to communications and sensing, QE is an emerging technology that holds promise as a new and innovative way to communicate faster and farther, and to sense, measure, and image environmental properties in ways that are not possible with existing technology. Quantum entangled photons are "inseparable" as described by a wave function formalism. For two entangled photons, the term "inseparable" means that one cannot describe one photon without completely describing the other. This inseparability gives rise to what appears as "spooky," or nonintuitive, behavior because of the quantum nature of the process. For example, two entangled photons of lower energy can be created simultaneously from a single photon of higher energy in a process called spontaneous parametric down-conversion. Our research is focused on the use of polarization-entangled photons generated by passing a high-energy (blue) photon through a nonlinear beta barium borate crystal to generate two red photons that have orthogonal, but entangled, polarization states. Although the actual polarization state of any one photon is not known until it is measured, the act of measuring the polarization of one photon completely determines the polarization state of its twin because of entanglement. This unique relationship between the photons provides extra information about the system. For example, entanglement makes it easy to distinguish entangled photons from other photons impinging on a detector. For many other applications, ranging from quantum computation and information to quantum sensing, the entanglement property is critical.

Nguyen, Quang-Viet↗
NASA NTRS1989

Improved Si:As BIBIB (Back-Illuminated Blocked-Impurity-Band) hybrid arrays

Results of a program to increase the short wavelength (less than 10 microns) detective quantum efficiency, eta/beta, of Si:As Impurity Band Conduction arrays are presented. The arrays are epitaxially grown Back-Illuminated Blocked (BIB) Impurity-Band (BIBIB) 10x50 detectors bonded to switched-FET multiplexers. It is shown that the 4.7 microns detective quantum efficiency increases proportionately with the thickness of the infrared active layer. A BIB array with a thick active layer, designed for low dark current, exhibits eta/beta = 7 to 9 percent at 4.7 microns for applied bias voltages between 3 and 5 V. The product of quantum efficiency and photoelectric gain, etaG, increases from 0.3 to 2.5 as the voltage increases from 3 to 5 V. Over this voltage range, the dark current increases from 8 to 120 e(-)s(-1) at a device temperature of 4.2 K and is under 70 e(-)s(-1) for all voltages at 2 K. Because of device gain, the effective dark current (equivalent photon rate) is less than 3 e(-)s(-1) under all operating conditions. The effective read noise (equivalent photon noise) is found to be less than 12 electrons under all operating conditions and for integration times between 0.05 and 100 seconds.

Herter, T.↗
NASA NTRS1990

Development of a unique laboratory standard indium gallium arsenide detector for the 500 to 1700 micron spectral region, phase 2

In the course of this work, 5 mm diameter InGaAs pin detectors were produced which met or exceeded all of the goals of the program. The best results achieved were: shunt resistance of over 300 K ohms; rise time of less than 300 ns; contact resistance of less than 20 ohms; quantum efficiency of over 50 percent in the 0.5 to 1.7 micron range; and devices were maintained and operated at 125 C without deterioration for over 100 hours. In order to achieve the goals of this program, several major technological advances were realized, among them: successful design, construction and operation of a hydride VPE reactor capable of growing epitaxial layers on 2 inch diameter InP substrates with a capacity of over 8 wafers per day; wafer processing was upgraded to handle 2 inch wafers; a double layer Si3N4/SiO2 antireflection coating which enhances response over the 0.5 to 1.7 micron range was developed; a method for anisotropic, precisely controlled CH4/H2 plasma etching for enhancement of response at short wavelengths was developed; and electronic and optical testing methods were developed to allow full characterization of detectors with size and spectral response characteristics. On the basis of the work and results achieved in this program, it is concluded that large size, high shunt resistance, high quantum efficiency InGaAs pin detectors are not only feasible but also manufacturable on industrial scale. This device spans a significant portion of visible and near infrared spectral range and it will allow a single detector to be used for the 0.5 to 1.7 micron spectral region, rather than the presently used silicon (for 0.5 to 1.1 microns) and germanium (0.8 to 1.7 microns).

Ban, Vladimir S.↗
NASA NTRS2007

The EBIT Calorimeter Spectrometer: A New, Permanent User Facility at the LLNL EBIT

The EBIT Calorimeter Spectrometer (ECS) has recently been completed and is currently being installed at the EBIT facility at the Lawrence Livermore National Laboratory. The ECS will replace the smaller XRS/EBIT spectrometer that has been in almost continuous operation since 2000. The XRS/EBIT was based on a spare laboratory cryostat and an engineering model detector system from the Suzaku/XRS observatory. The new ECS spectrometer was built from the ground up to be a low maintenance, high performance microcalorimeter spectrometer with 4 eV resolution at 6 keV, 32 detector channels, 10 us event timing, and capable of uninterrupted acquisition sessions of over 70 hours at 50 mK. The XRSIEBIT program has been extremely successful, producing over two-dozen refereed publications on topics such as laboratory astrophysics, atomic physics, nuclear physics, and calibration of the spectrometers for the National Ignition Facility, with many more publications in preparation. The ECS spectrometer will continue this work into the future with improved spectral resolution, integration times, and ease-of-use. We designed the ECS instrument with TES detectors in mind by using the same highly successful magnetic shielding as our laboratory TES cryostats. This design will lead to a future TES instrument at the LLNL EBIT. This proposed future instrument would include a hybrid detector system with 0.8 eV resolution in the band from 0.1-1.0 keV, 2 eV from 0.1-10 keV, and 30 eV from 0.5-100 keV, with high quantum efficiency in each band. Here we discuss the legacy of the XRS/EBIT program, the performance of the new ECS spectrometer, and plans for a future TES spectrometer.

Porter, S.↗
NASA NTRS1998

Automated Design of Quantum Circuits

In order to design a quantum circuit that performs a desired quantum computation, it is necessary to find a decomposition of the unitary matrix that represents that computation in terms of a sequence of quantum gate operations.

evolutionary programming↗
NASA NTRS1961

Quantum Mechanical Study of Atoms and Molecules

This paper, following a brief introduction, is divided into five parts. Part I outlines the theory of the molecular orbital method for the ground, ionized and excited states of molecules. Part II gives a brief summary of the interaction integrals and their tabulation. Part III outlines an automatic program designed for the computation of various states of molecules. Part IV gives examples of the study of ground, ionized and excited states of CO, BH and N2 where the program of automatic computation and molecular integrals have been utilized. Part V enlists some special problems of Molecular Quantum Mechanics are being tackled at New York University.

QUANTUM MECHANICS↗
NASA NTRS1987

Ultraviolet and extreme ultraviolet response of charge-coupled-device detectors

Results of a program to enhance the ultraviolet and extreme ultraviolet response of charge-coupled devices are presented. The ultimate goal of the program is to develop a large format device with both high and stable quantum efficiency from 100 to 3000 A that can be used as a windowless imaging detector in a space environment. Ultraviolet quantum efficiency measurements have been made for several ion-implanted and laser-annealed test CCDs. Quantum efficiencies as high as 22 percent at 2500 A, where the absorption depth in silicon is about 55 A, have been observed in one such test CCD. Quantum efficiency measurements of standard back-illuminated CCDs are also presented.

Stern, R. A.↗
NASA NTRS1972

A summary of the research program in the broad field of electronics

Summary reports of research projects covering solid state materials, semiconductors and devices, quantum electronics, plasmas, applied electromagnetics, electrical engineering systems to include control communication, computer and power systems, biomedical engineering and mathematical biosciences.

Source record↗
NASA NTRS2008

Quantum-Inspired Maximizer

A report discusses an algorithm for a new kind of dynamics based on a quantum- classical hybrid-quantum-inspired maximizer. The model is represented by a modified Madelung equation in which the quantum potential is replaced by different, specially chosen 'computational' potential. As a result, the dynamics attains both quantum and classical properties: it preserves superposition and entanglement of random solutions, while allowing one to measure its state variables, using classical methods. Such optimal combination of characteristics is a perfect match for quantum-inspired computing. As an application, an algorithm for global maximum of an arbitrary integrable function is proposed. The idea of the proposed algorithm is very simple: based upon the Quantum-inspired Maximizer (QIM), introduce a positive function to be maximized as the probability density to which the solution is attracted. Then the larger value of this function will have the higher probability to appear. Special attention is paid to simulation of integer programming and NP-complete problems. It is demonstrated that the problem of global maximum of an integrable function can be found in polynomial time by using the proposed quantum- classical hybrid. The result is extended to a constrained maximum with applications to integer programming and TSP (Traveling Salesman Problem).

Zak, Michail↗
NASA NTRS1997

Simulation of Ultra-Small Electronic Devices: The Classical-Quantum Transition Region

Concern is increasing about how quantum effects will impact electronic device operation as down-scaling continues along the SIA Roadmap through 2010. This document describes part of a new semiconductor device modeling (SDM) program at NAS to investigate these concerns by utilizing advanced NAS and third-party numerical computation software to rapidly implement and investigate electronic device models including quantum effects. This SDM project will investigate quantum effects in devices in the classical-quantum transition region, especially sub-0.1 mm MOSFETs. Specific tasks planned for this project include the use of quantum corrections to the classical drift-diffusion and hydrodynamic models of electron transport, arid the use of nominally quantum models including significant scattering.

Biegel, Bryan A.↗