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At least 541 records · Page 30

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↗

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↗

Testing of reliability - Analysis tools

An outline is presented of issues raised in verifying the accuracy of reliability analysis tools. State-of-the-art reliability analysis tools implement various decomposition, aggregation, and estimation techniques to compute the reliability of a diversity of complex fault-tolerant computer systems. However, no formal methodology has been formulated for validating the reliability estimates produced by these tools. The author presents three states of testing that can be performed on most reliability analysis tools to effectively increase confidence in a tool. These testing stages were applied to the SURE (semi-Markov Unreliability Range Evaluator) reliability analysis tool, and the results of the testing are discussed.

Hayhurst, Kelly J.↗

Optical Correlator With Complex Holographic Filter

Experimental real-time optical correlator includes complex-valued holographic filter computed from one of two input scenes. Made more tolerant of errors in patterns to be recognized. Filter function essentially coded hologram computed by Burchhardt's method, in which complex value of each pixel of fast Fourier transform of image represented by three real, nonnegative numbers. In generating optical correlator according to method, phasor of each pixel in Fourier transform represented by intensities in three adjacent pixels.

Chao, Tien-Hsin↗

Efficient eigensolution reanalysis of nonclassically damped structures

Effective methods of approximate eigensolution reanalysis of modified nonclassically damped structures are developed. For structures with passive or active discrete damping devices or with damping treatment, the system becomes nonproportionally damped and the computation of its dynamic responses may require the use of complex modes. For larger systems, the computation of complex modes is very expensive. Thus it is desirable to have approximate reanalysis techniques for the efficient evaluation of the effect of design changes. In recent years, the assumed mode reanalysis method was successfully applied to minimum weight design of undamped structures with natural frequency constraints. The accuracy of the assumed mode reanalysis method can be improved dramatically if the global approximation function includes the normal modes of the original system and their derivatives. This approach was demonstrated to be effective even for a system with shape changes. The approach used by Noor et al. for eigensolution reanalysis of undamped structures is extended to treat a nonclassically damped system.

Wang, Bo Ping↗

Modeling reality

Although powerful computers have allowed complex physical and manmade hardware systems to be modeled successfully, we have encountered persistent problems with the reliability of computer models for systems involving human learning, human action, and human organizations. This is not a misfortune; unlike physical and manmade systems, human systems do not operate under a fixed set of laws. The rules governing the actions allowable in the system can be changed without warning at any moment, and can evolve over time. That the governing laws are inherently unpredictable raises serious questions about the reliability of models when applied to human situations. In these domains, computers are better used, not for prediction and planning, but for aiding humans. Examples are systems that help humans speculate about possible futures, offer advice about possible actions in a domain, systems that gather information from the networks, and systems that track and support work flows in organizations.

Denning, Peter J.↗

MITT writer and MITT writer advanced development: Developing authoring and training systems for complex technical domains

MITT Writer is a software system for developing computer based training for complex technical domains. A training system produced by MITT Writer allows a student to learn and practice troubleshooting and diagnostic skills. The MITT (Microcomputer Intelligence for Technical Training) architecture is a reasonable approach to simulation based diagnostic training. MITT delivers training on available computing equipment, delivers challenging training and simulation scenarios, and has economical development and maintenance costs. A 15 month effort was undertaken in which the MITT Writer system was developed. A workshop was also conducted to train instructors in how to use MITT Writer. Earlier versions were used to develop an Intelligent Tutoring System for troubleshooting the Minuteman Missile Message Processing System.

Wiederholt, Bradley J.↗

Computers vs. wind tunnels for aerodynamic flow simulations

It is pointed out that in other fields of computational physics, such as ballistics, celestial mechanics, and neutronics, computations have already displaced experiments as the principal means of obtaining dynamic simulations. In the case of aerodynamic investigations, the complexity of the computational work involved in solving the Navier-Stokes equations is the reason that such investigations rely currently mainly on wind-tunnel testing. However, because of inherent limitations of the wind-tunnel approach and economic considerations, it appears that at some time in the future aerodynamic studies will chiefly rely on computational flow data provided by the computer. Taking into account projected development trends, it is estimated that computers with the required capabilities for a solution of the complete viscous, time-dependent Navier-Stokes equations will be available in the mid-1980s.

Chapman, D. R.↗

Design Tool

Developed under a Small Business Innovation Research (SBIR) contract, RAMPANT is a CFD software package for computing flow around complex shapes. The package is flexible, fast and easy to use. It has found a great number of applications, including computation of air flow around a Nordic ski jumper, prediction of flow over an airfoil and computation of the external aerodynamics of motor vehicles.

Source record↗

Simulating Vibrations in a Complex Loaded Structure

The Dynamic Response Computation (DIRECT) computer program simulates vibrations induced in a complex structure by applied dynamic loads. Developed to enable rapid analysis of launch- and landing- induced vibrations and stresses in a space shuttle, DIRECT also can be used to analyze dynamic responses of other structures - for example, the response of a building to an earthquake, or the response of an oil-drilling platform and attached tanks to large ocean waves. For a space-shuttle simulation, the required input to DIRECT includes mathematical models of the space shuttle and its payloads, and a set of forcing functions that simulates launch and landing loads. DIRECT can accommodate multiple levels of payload attachment and substructure as well as nonlinear dynamic responses of structural interfaces. DIRECT combines the shuttle and payload models into a single structural model, to which the forcing functions are then applied. The resulting equations of motion are reduced to an optimum set and decoupled into a unique format for simulating dynamics. During the simulation, maximum vibrations, loads, and stresses are monitored and recorded for subsequent analysis to identify structural deficiencies in the shuttle and/or payloads.

Cao, Tim T.↗

The finite element machine - An assessment of the impact of parallel computing on future finite element computations

The requirements of complex aerospace vehicles combined with the age of structural analysis systems enhance the need to advance technology toward a new generation of structural analysis capability. Recent and impeding advances in parallel and supercomputers provide the opportunity to significantly improve these structural analysis capabilities for large order finite element problems. Long-term research in parallel computing, associated with the NASA Finite Element Machine project, is discussed. The results show the potential of parallel computers to provide substantial increases in computation speed over sequential computers. Results are given for sample problems in the areas of eigenvalue analysis and transient response.

Fulton, R. E.↗

Fault-tolerant building-block computer study

Ultra-reliable core computers are required for improving the reliability of complex military systems. Such computers can provide reliable fault diagnosis, failure circumvention, and, in some cases serve as an automated repairman for their host systems. A small set of building-block circuits which can be implemented as single very large integration devices, and which can be used with off-the-shelf microprocessors and memories to build self checking computer modules (SCCM) is described. Each SCCM is a microcomputer which is capable of detecting its own faults during normal operation and is described to communicate with other identical modules over one or more Mil Standard 1553A buses. Several SCCMs can be connected into a network with backup spares to provide fault-tolerant operation, i.e. automated recovery from faults. Alternative fault-tolerant SCCM configurations are discussed along with the cost and reliability associated with their implementation.

Rennels, D. A.↗

Rovers for Mars Polar Exploration

Mobility is a generic capability needed for Mars exploration. Requirements for mobility range from those to get observations of individual rocks all the way to getting high resolution observations of regional areas. Table 1 shows the required-range of mobility to achieve various tasks. The Pathfinder mission and field experiments simulating rover missions [1, 2, 3, 4, 5] provide guidance as to rover capabilities that can reasonably be expected in the next decade. Rover mobility can be accomplished in a variety of ways, the most common being wheels or tracks and legged-walkers. Wheeled vehicles can traverse over rocks smaller than 1/2 wheel diameter, and with path planning to avoid larger rocks, can traverse terrains comparable to those seen on Mars in the Viking and Pathfinder landing sites. Slopes of 45 deg can be easily negotiated by wheeled rovers. Walking vehicles can negotiate even more complex terrain but requires computation capability to select each leg placement. Extremely complex terrain was traversed by the Nomad II walker which descended into (and most of the way out of) an active volcanic caldera (Mount Spur, AK) in 1995, although a slope failure eventually resulted in broken legs. The traverse range of a rover is limited by its science objectives, performance capabilities, and operational lifetime. The speed of rover traverse is a relative minor factor. With a different communication system, and no stops for science experiments, Sojourner could probably have traveled a kilometer. But, achieving land speed records is not a major objective of a science mission. Achieving science objectives requires targeting particular objects and studying them in detail, and the associated operational requirements will likely limit rover traverse range significantly. Traversing from target to target requires relatively few command cycles provided the traverse is over a short enough distance that it can be adequately planned. An operational goal of 100 m traverse per command cycle, arriving at a predetermined target, seems achievable. Investigating science targets requiring manipulator or instrument placement and sample collection will likely take several command cycles per target. Mission simulations [6] have demonstrated that traverse dI stances of 100-300 m, with detailed investigation of 5-10 targets take 50-100 command cycles, not unlike the Pathfinder experience in spite of the use of larger, faster, more capable rovers. Significant advances in rover autonomy will be needed to improve this Situation and it is not clear how much improvement will be brought to flight programs in the next decade. Dust accumulation on solar panels degrades power over time and, without dust removal, rover operational lifetimes may be limited to 90 sols.

Stoker, Carol↗

Dynamic modeling of structures from measured complex modes

A technique is presented to use a set of identified complex modes together with an analytical mathematical model of a structure under test to compute improved mass, stiffness and damping matrices. A set of identified normal modes, computed from the measured complex modes, is used in the mass orthogonality equation to compute an improved mass matrix. This eliminates possible errors that may result from using approximated complex modes as normal modes. The improved mass matrix, the measured complex modes and the higher analytical modes are then used to compute the improved stiffness and damping matrices. The number of degrees-of-freedom of the improved model is limited to equal the number of elements in the measured modal vectors. A simulated experiment shows considerable improvements, in the system's analytical dynamic model, over the frequency range of the given measured modal information.

Ibrahim, s. R.↗

Dynamic Modeling of Structures from Measured Complex Modes

A technique is presented to use a set of identified complex modes together with an analytical mathematical model of a structure under test to compute improved mass, stiffness and damping matrices. A set of identified normal modes, computed from the measured complex modes, is used in the mass orthogonality equation to compute an improved mass matrix. This eliminates possible errors that may result from using approximated complex modes as normal modes. The improved mass matrix, the measured complex modes and the higher analytical modes are then used to compute the improved stiffness and damping matrices. The number of degrees-of-freedom of the improved model is limited to equal the number of elements in the measured modal vectors. A simulated experiment shows considerable improvements, in the system's analytical dynamic model, over the frequency range of the given measured modal information.

Ibrahim, S. R.↗

An installed nacelle design code using a multiblock Euler solver. Volume 1: Theory document

An efficient multiblock Euler design code was developed for designing a nacelle installed on geometrically complex airplane configurations. This approach employed a design driver based on a direct iterative surface curvature method developed at LaRC. A general multiblock Euler flow solver was used for computing flow around complex geometries. The flow solver used a finite-volume formulation with explicit time-stepping to solve the Euler Equations. It used a multiblock version of the multigrid method to accelerate the convergence of the calculations. The design driver successively updated the surface geometry to reduce the difference between the computed and target pressure distributions. In the flow solver, the change in surface geometry was simulated by applying surface transpiration boundary conditions to avoid repeated grid generation during design iterations. Smoothness of the designed surface was ensured by alternate application of streamwise and circumferential smoothings. The capability and efficiency of the code was demonstrated through the design of both an isolated nacelle and an installed nacelle at various flow conditions. Information on the execution of the computer program is provided in volume 2.

Chen, H. C.↗

An installed nacelle design method using multiblock Euler solver

An efficient multiblock Euler design method was developed for designing a nacelle installed on geometrically complex airplane configurations. This approach employed a design module based on a direct iterative surface curvature method developed at NASA-Langley. A multiblock Euler flow solver was used for computing flow around complex geometries. The flow solver used a finite-volume formulation with explicit time-stepping to solve the Euler equations. It used a multiblock version of the multigrid method to accelerate the convergence of the calculations. The design module successively updated the surface geometry to reduce the difference between the computed and target pressure distributions. In the flow solver, the change in surface geometry was simulated by applying surface transpiration boundary conditions to avoid repeated grid generation during design iterations. Smoothness of the designed surface was ensured by alternate application of streamwise and circumferential smoothings.

Chen, H. C.↗

A computer code for multiphase all-speed transient flows in complex geometries. MAST version 1.0

The operation of the MAST code, which computes transient solutions to the multiphase flow equations applicable to all-speed flows, is described. Two-phase flows are formulated based on the Eulerian-Lagrange scheme in which the continuous phase is described by the Navier-Stokes equation (or Reynolds equations for turbulent flows). Dispersed phase is formulated by a Lagrangian tracking scheme. The numerical solution algorithms utilized for fluid flows is a newly developed pressure-implicit algorithm based on the operator-splitting technique in generalized nonorthogonal coordinates. This operator split allows separate operation on each of the variable fields to handle pressure-velocity coupling. The obtained pressure correction equation has the hyperbolic nature and is effective for Mach numbers ranging from the incompressible limit to supersonic flow regimes. The present code adopts a nonstaggered grid arrangement; thus, the velocity components and other dependent variables are collocated at the same grid. A sequence of benchmark-quality problems, including incompressible, subsonic, transonic, supersonic, gas-droplet two-phase flows, as well as spray-combustion problems, were performed to demonstrate the robustness and accuracy of the present code.

Chen, C. P.↗