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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 227-233 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In the distributed nucleus approximation we represent the singular nucleus as smeared over a small portion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for the overall electrostatic potential using a linear scaling multigrid algorithm. This work is done in the context of minimizing the Kohn–Sham energy functional directly in real space with a multiscale approach. The efficacy of the approximation is illustrated by locating the ground state density of simple one electron atoms and molecules and more complicated multiorbital systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 7856-7867 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Overall rotational anisotropy is found to be generic in compact clusters of model dipolar particles. This broken rotational symmetry, or "global'' orientational order, is pronounced in zero temperature configurations. It arises from the tendency of dipolar particles to form head-to-tail chains which encircle the cluster, giving rise to a circulating pattern. In many cases, the zero temperature arrangement of dipolar particles is chiral. Expansion of the dipole density field in vector spherical harmonics provides order parameters to quantify broken orientational symmetry, and facilitates analysis of inversion and reflection symmetry. Finite temperature simulations of a 13-particle cluster with Stockmayer (Lennard-Jones+point dipole) interactions indicates that the global orientational order persists to higher temperatures, even above the point of translational melting. The 13-particle Stockmayer cluster remains orientationally ordered up to the onset of frequent evaporation from the cluster. Ramifications of this effect are discussed.
    Type of Medium: Electronic Resource
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