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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 87-104 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalized non-muffin-tin band structure method is presented in the context of multiple scattering off of the Wigner-Seitz cell. This technique has the following desirable features: it is formally exact and rapidly convergent; it preserves the separation between the nondiagonal scattering matrix for the cell and the usual structure constants of KKR in the secular determinant; it produces an accurate representation of the wave function throughout the sphere bounding the Wigner-Seitz cell and hence is suitable for self-consistent field calculations and applications that require a detailed knowledge of the unperturbed crystal potential and wave functions. Various aspects of the application of this theory to the empty lattice and sodium are presented, and its limitations discussed. Some future lines of research are briefly reviewed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 363-375 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An approximate numerical method of solving the Generalized Master Equation for a many-body problem is presented, with examples of its application. This method involves the construction from the full Hamiltonian (of the system plus the “bath”) of a set of unitary Langevin equations that combine deterministic microcanonical, stochastic canonical (heat bath), and stochastic nonthermal dynamics in a single time-integration scheme. If implemented in a representation that captures the essential physics and repeatedly run from a given initial condition, this method evaluates stochastic representatives from the actual fiber bundle of system worldlines that flow from the initial condition and, hence, numerically evaluates the path integral. © 1993 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 803-804 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Publication Date: 2019-06-28
    Description: Described are two programs demonstrating different aspects of Kanerva's Sparse, Distributed Memory (SDM). These programs run on Sun 3 workstations, one using color, and have straightforward graphically oriented user interfaces and graphical output. Presented are descriptions of the programs, how to use them, and what they show. Additionally, this paper describes the software simulator behind each program.
    Keywords: COMPUTER PROGRAMMING AND SOFTWARE
    Type: NASA-CR-180988 , RIACS-TR-87.17 , NAS 1.26:180988
    Format: application/pdf
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  • 5
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    In:  CASI
    Publication Date: 2019-06-28
    Description: A graphical technique for creating distributed computer programs is investigated and a prototype implementation is described which serves as a testbed for the concepts. The type of programs under examination is restricted to those comprising relatively heavyweight parts that intercommunicate by passing messages of typed objects. Such programs are often presented visually as a directed graph with computer program parts as the nodes and communication channels as the edges. This class of programs, called parts-based programs, is not well supported by existing computer systems; much manual work is required to describe the program to the system, establish the communication paths, accommodate the heterogeneity of data types, and to locate the parts of the program on the various systems involved. The work described solves most of these problems by providing an interface for describing parts-based programs in this class in a way that closely models the way programmers think about them: using sketches of diagraphs. Program parts, the computational modes of the larger program system are categorized in libraries and are accessed with browsers. The process of programming has the programmer draw the program graph interactively. Heterogeneity is automatically accommodated by the insertion of type translators where necessary between the parts. Many decisions are necessary in the creation of a comprehensive tool for interactive creation of programs in this class. Possibilities are explored and the issues behind such decisions are presented. An approach to program composition is described, not a carefully implemented programming environment. However, a prototype implementation is described that can demonstrate the ideas presented.
    Keywords: COMPUTER PROGRAMMING AND SOFTWARE
    Type: NASA-CR-181568 , NAS 1.26:181568 , RIACS-TR-89.6
    Format: application/pdf
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  • 6
    Publication Date: 2019-06-28
    Description: An interactive grid generation program, INGRID, is investigated and evaluated. A description of the task and work performed, a description and evaluation of INGRID, and a discussion of the possibilities for bringing INGRID into the NASA and Numerical Aerodynamic Simulator (NAS) computing environments is included. The interactive grid generation program was found to be a viable approach for grid generation and determined that it could be converted to work in the NAS environment but that INGRID does not solve the fundamentally hard problems associated with grid generation, specifically, domain decomposition.
    Keywords: COMPUTER PROGRAMMING AND SOFTWARE
    Type: NASA-CR-181407 , NAS 1.26:181407 , RIACS-M-89.1
    Format: application/pdf
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