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  • Computational Chemistry and Molecular Modeling  (2)
  • Wiley-Blackwell  (2)
  • American Chemical Society
  • National Academy of Sciences
  • 1
    Electronic Resource
    Electronic Resource
    Variational localized-site cluster expansions. VIII. Projection of spin symmetries (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 291-303 
    Details
    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: We investigate the total spin structure of an approximate localized-site wave function for a collection of paramagnetic sites interacting so as to favor a singlet ground state. As the number of sites becomes infinite we obtain the distribution of weights of the different symmetry components of the localized site wave function; further, although only a very small fraction of such nonsymmetric wave functions is actually singlet, we find that it generally yields the same bulk property expectation values as its singlet-projected component.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120206
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  • 2
    Electronic Resource
    Electronic Resource
    Variational localized-site cluster expansions. VII. Higher ansätze and the linear heisenberg model (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 273-289 
    Details
    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: The localized-site cluster expansion technique is applied to the infinite linear Heisenberg model with both nearest-neighbor and next nearest-neighbor interactions. These cluster ansätze are systematically studied and improved, up to the so-called 5-site approximation. Generally we find the present cluster ansätze yield the most accurate variational results yet available.
    Additional Material: 20 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120205
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    Paper (German National Licenses)
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