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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
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