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AB-Initio Molecular Dynamics Studies of Microclusters

  • Wanda Andreoni
  • Giorgio Pastore
  • Roberto Car
  • Michele Parrinello
  • Paolo Giannozzi
Part of the NATO ASI Series book series (NSSB, volume 189)

Abstract

The study of the structural and electronic properties of microclusters is a field of growing interest. Ab-initio molecular dynamics has provided a new and important tool for the theoretical approach to these questions. Here we present some very recent results on small semiconductor aggregates with special reference to calculations of equilibrium shapes and temperature effects. Results of simulations on alkali-metal microclusters are briefly mentioned.

Keywords

Local Density Approximation Configuration Interaction Ultraviolet Photoelectron Spectroscopy Potential Energy Hypersurface Simulated Annealing Strategy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1989

Authors and Affiliations

  • Wanda Andreoni
    • 1
  • Giorgio Pastore
    • 1
  • Roberto Car
    • 2
  • Michele Parrinello
    • 2
  • Paolo Giannozzi
    • 3
  1. 1.IBM Research DivisionZurich Research LaboratoryRüschlikonSwitzerland
  2. 2.International School for Advanced StudiesTriesteItaly
  3. 3.Institut de Physique ThéoriqueUniversité de LausanneLausanneSwitzerland

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