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A procedure to obtain an accurate approximation to a full CI wavefunction

Abstract:

Based on Jacobi elementary rotations, a simple, elegant procedure to obtain approximate CI wavefunctions is discussed. Essentially, a sequence of (2 × 2) matrices is built-up, and the eigenvector attached to the lowest eigenvalue is used to construct a stepwise set of coefficients, which become a very good approximation to the exact CI result. Full CI calculations could easily be reached in this way. An example formed by some atoms of the He isoelectronic sequence is provided in order to test the flexibility and accuracy of the procedure. A Fortran 90 code is available.

Año de publicación:

1996

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Mecánica cuántica

    Áreas temáticas:

    • Química física

    Contribuidores:

    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Besalu E.Besalu E.