Abstract
We apply the local density functional method to perform the structure optimization of microclusters. The kinetic energy is taken to be the Thomas-Fermi and Weizsaker terms with modified coefficients. We vary the total energy with respect to the geometric structure and the charge density, which is approximated by the linear combination of atomic charge basis set. Using this procedure we are able to obtain the minimum total energy output of potassium chlorides, magnesium oxides and sodium-potassium mixed microclusters. With this information we can analyze the stability of these clusters.
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© 1992 Springer-Verlag Berlin Heidelberg
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Satoko, C. (1992). Structure Optimization and Dynamics of Fine Particles in LCAO Methods. In: Miyashita, S., Imada, M., Takayama, H. (eds) Computational Approaches in Condensed-Matter Physics. Springer Proceedings in Physics, vol 70. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-84821-6_5
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DOI: https://doi.org/10.1007/978-3-642-84821-6_5
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-84823-0
Online ISBN: 978-3-642-84821-6
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