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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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Downfolding Complex Materials Problems Onto Model Hamiltonians for Quantum Computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios Markos Alvertis↗
NASA NTRSDate not supplied

Downfolding complex materials problems onto model Hamiltonians for quantum computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios M. Alvertis↗
NASA NTRSDate not supplied

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗
NASA NTRS1995

Metal colloids and semiconductor quantum dots: Linear and nonlinear optical properties

One aspect of this project involves a collaborative effort with the Solid State Division of ORNL. The thrust behind this research is to develop ion implantion for synthesizing novel materials (quantum dots wires and wells, and metal colloids) for applications in all optical switching devices, up conversion, and the synthesis of novel refractory materials. In general the host material is typically a glass such as optical grade silica. The ions of interest are Au, Ag, Cd, Se, In, P, Sb, Ga and As. An emphasis is placed on host guest interactions between the matrix and the implanted ion and how the matrix effects and implantation parameters can be used to obtain designer level optical devices tailored for specific applications. The specific materials of interest are: CdSe, CdTe, InAs, GaAs, InP, GaP, InSb, GaSb and InGaAs. A second aspect of this research program involves using porous glass (25-200 A) for fabricating materials of finite size. In this part of the program, we are particularly interested in characterizing the thermodynamic and optical properties of these non-composite materials. We also address how phase diagram of the confined material is altered by the interfacial properties between the confined material and the pore wall.

Henderson, D. O.↗
NASA NTRS1993

Long wavelength infrared detector

Long wavelength infrared detection is achieved by a detector made with layers of quantum well material bounded on each side by barrier material to form paired quantum wells, each quantum well having a single energy level. The width and depth of the paired quantum wells, and the spacing therebetween, are selected to split the single energy level with an upper energy level near the top of the energy wells. The spacing is selected for splitting the single energy level into two energy levels with a difference between levels sufficiently small for detection of infrared radiation of a desired wavelength.

Vasquez, Richard P.↗
NASA NTRS1995

In(x)Ga(1-x)As/GaAs Quantum-Well Infrared Photodetectors

Choice of materials for present quantum-well infrared photodetectors (QWIPs) affected principally by two considerations. One was that in comparison with GaAs, In(x)Ga(1-x)As is potentially superior quantum-well material because of its stronger absorption of infrared radiation. Other consideration was that in comparison with Al(x)Ga(1-x)As, which is usual barrier material in older devices, GaAs potentially superior barrier material because it exhibits superior transport properties (lower scattering and higher mobility of charge carriers). GaAs is well material in older devices and barrier material in present devices.

Gunapala, Sarath D.↗
NASA NTRS2021

Quantum Computing to Accelerate High Fidelity Computational Materials Modeling

In this CIF we worked to develop quantum algorithms for material science simulations based on new ideas recently proposed on plane wave basis sets. Many body simulations are not generally performed in plane wave basis sets on classical hardware, but with newly proposed quantum algorithms, it is possible this will be a highly efficient basis set to run quantum simulations on quantum hardware. Using state of the art classical simulations we ran small test simulations to estimate the resources that will be needed to run such plane wave algorithms on quantum hardware. We demonstrate our approach for a series of atoms and molecular systems.

Norman Tubman↗
NASA NTRS2003

Synthesis and Characterization of Chalcopyrite (CuInS2 and CuhInSe2) Colloidal Nanoparticles for Optoelectronic Applications via Low-Temperature Pyrolysis of Single-Source Precursors

Nanocrystalline (or quantum dot) materials hold potential as components of next-generation photovoltaic (PV) devices. The inclusion of quantum dots in PV devices has been proposed as a means to improve the efficiency of photon conversion (quantum dot solar cell), enable low-cost deposition of thin-films, provide sites for exciton dissociation, and pathways for electron transport. Quantum dots are also expected to be more resistant to degradation from electron, proton, and alpha particle radiation than the corresponding bulk material, a requirement for use in space solar ~sells. Chalcopyrite nanocrystals can be produced by low-temperature thermal decomposition of single-source precursors such as (PR3)2CuIn(ER')4 (R = Ph, R' = Et, E = S; R = R' = Ph, E = Se). Single-source precursors are molecules which contain all the necessary elements for synthesis of a desired material. Thermal decomposition of the precursor results in the formation of material with the correct stoichiometry as a nanocrystalline powder or a thin film, often at significantly lower temperatures than those typically employed for thin-film deposition by multi-source evaporation techniques, typically less than 500 C. We show that CuInSz and CuInSe2 nanocrystals can be synthesized from the precursors at temperatures as low as 250 C. The nanocrystals are characterized by optical spectroscopy, X-ray diffraction, and electron microscopy.

Castro, S. L.↗
NASA NTRS2015

Effects of Atomic-Scale Structure on the Fracture Properties of Amorphous Carbon - Carbon Nanotube Composites

The fracture of carbon materials is a complex process, the understanding of which is critical to the development of next generation high performance materials. While quantum mechanical (QM) calculations are the most accurate way to model fracture, the fracture behavior of many carbon-based composite engineering materials, such as carbon nanotube (CNT) composites, is a multi-scale process that occurs on time and length scales beyond the practical limitations of QM methods. The Reax Force Field (ReaxFF) is capable of predicting mechanical properties involving strong deformation, bond breaking and bond formation in the classical molecular dynamics framework. This has been achieved by adding to the potential energy function a bond-order term that varies continuously with distance. The use of an empirical bond order potential, such as ReaxFF, enables the simulation of failure in molecular systems that are several orders of magnitude larger than would be possible in QM techniques. In this work, the fracture behavior of an amorphous carbon (AC) matrix reinforced with CNTs was modeled using molecular dynamics with the ReaxFF reactive forcefield. Care was taken to select the appropriate simulation parameters, which can be different from those required when using traditional fixed-bond force fields. The effect of CNT arrangement was investigated with three systems: a single-wall nanotube (SWNT) array, a multi-wall nanotube (MWNT) array, and a SWNT bundle system. For each arrangement, covalent bonds are added between the CNTs and AC, with crosslink fractions ranging from 0-25% of the interfacial CNT atoms. The SWNT and MWNT array systems represent ideal cases with evenly spaced CNTs; the SWNT bundle system represents a more realistic case because, in practice, van der Waals interactions lead to the agglomeration of CNTs into bundles. The simulation results will serve as guidance in setting experimental processing conditions to optimize the mechanical properties of CNT composites.

Jensen, Benjamin D.↗
NASA NTRS1999

Photonic Switching Devices Using Light Bullets

A unique ultra-fast, all-optical switching device or switch is made with readily available, relatively inexpensive, highly nonlinear optical materials. which includes highly nonlinear optical glasses, semiconductor crystals and/or multiple quantum well semiconductor materials. At the specified wavelengths. these optical materials have a sufficiently negative group velocity dispersion and high nonlinear index of refraction to support stable light bullets. The light bullets counter-propagate through, and interact within the waveguide to selectively change each others' directions of propagation into predetermined channels. In one embodiment, the switch utilizes a rectangularly planar slab waveguide. and further includes two central channels and a plurality of lateral channels for guiding the light bullets into and out of the waveguide. An advantage of the present all-optical switching device lies in its practical use of light bullets, thus preventing the degeneration of the pulses due to dispersion and diffraction at the front and back of the pulses. Another advantage of the switching device is the relative insensitivity of the collision process to the time difference in which the counter-propagating pulses enter the waveguide. since. contrary to conventional co-propagating spatial solitons, the relative phase of the colliding pulses does not affect the interaction of these pulses. Yet another feature of the present all-optical switching device is the selection of the light pulse parameters which enables the generation of light bullets in nonlinear optical materials. including highly nonlinear optical glasses and semiconductor materials such as semiconductor crystals and/or multiple quantum well semiconductor materials.

Goorjian, Peter M.↗
NASA NTRS2009

Nano-Bio Quantum Technology for Device-Specific Materials

The areas discussed are still under development: I. Nano structured materials for TE applications a) SiGe and Be.Te; b) Nano particles and nanoshells. II. Quantum technology for optical devices: a) Quantum apertures; b) Smart optical materials; c) Micro spectrometer. III. Bio-template oriented materials: a) Bionanobattery; b) Bio-fuel cells; c) Energetic materials.

Choi, Sang H.↗
NASA NTRSDate not supplied

An Ongoing Quantum Chemistry Study of Molecules with Potential for Molecular Quantum Communications Using Density Functional Theory (DFT) and Other Techniques

Molecular quantum communications (the term here being used to define the transfer of information using the movement of quantum states between molecules or between molecules and a sensing environment that can be queried) can be achieved with a wide range of phenomena. Although there are excellent materials databases such as the Open Quantum Materials Database (http://oqmd.org/analysis/gclp/) and the Materials Project (https://materialsproject.org/), there is no centralized database of materials correlated to their quantum communications possibilities.

Harry Shaw↗
NASA NTRS1995

Solid State Research

This report covers in detail the research work of the Solid State Division at Lincoln Laboratory for the period 1 May-31 July 1995. The topics covered are: Electrooptical Devices, Quantum Electronics, Materials Research, Submicrometer Technology, High Speed Electronics, Microelectronics, and analog device technology. Funding is provided primarily by the Air Force, with additional Support provided by the Army, ARPA, Navy, BMDO, NASA and NIST.

Shaver, David C.↗
NASA NTRS1996

Solid State Research

This report covers in detail the research work of the Solid State Division at Lincoln Laboratory for the period 1 May - 31 July 1996. The topics covered are Electrooptical Devices, Quantum Electronics, Materials Research, Submicrometer Technology, High Speed Electronics, Microelectronics, and Analog Device Technology. Funding is provided primarily by the Air Force, with additional Support provided by the Army, DARPA, Navy, BMDO, NASA, and NIST.

SOLID STATE PHYSICS↗
NASA NTRS2002

Nanotube Heterojunctions and Endo-Fullerenes for Nanoelectronics

Topics discussed include: (1) Light-Weight Multi-Functional Materials: Nanomechanics; Nanotubes and Composites; Thermal/Chemical/Electrical Characterization; (2) Biomimetic/Revolutionary Concepts: Evolutionary Computing and Sensing; Self-Heating Materials; (3) Central Computing System: Molecular Electronics; Materials for Quantum Bits; and (4) Molecular Machines.

Srivastava, Deepak↗
NASA NTRS2015

Quantum Dots Microstructured Optical Fiber for X-Ray Detection

Microstructured optical fibers containing quantum dots scintillation material comprised of zinc sulfide nanocrystals doped with magnesium sulfide are presented. These quantum dots are applied inside the microstructured optical fibers using capillary action. The x-ray photon counts of these fibers are compared to the output of a collimated CdTe solid state detector over an energy range from 10 to 40 keV. The results of the fiber light output and associated effects of an acrylate coating and the quantum dot application technique are discussed.

DeHaven, Stan↗
NASA NTRS2015

Quantum Dots Microstructured Optical Fiber for X-Ray Detection

A novel concept for the detection of x-rays with microstructured optical fibers containing quantum dots scintillation material comprised of zinc sulfide nanocrystals doped with magnesium sulfide is presented. These quantum dots are applied inside the microstructured optical fibers using capillary action. The x-ray photon counts of these fibers are compared to the output of a collimated CdTe solid state detector over an energy range from 10 to 40 keV. The results of the fiber light output and associated effects of an acrylate coating and the quantum dots application technique are discussed.

DeHaven, S. L.↗