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Molecular Dynamics Simulations of Materials: Beyond Pair Interactions

  • Uzi Landman
  • W. D. Luedtke

Abstract

Basic understanding of the structure and dynamics of materials and their properties often requires knowledge on a microscopic level of the underlying energetics and interaction mechanisms, whose consequences we observe and measure. Answers to material science problems are in principle possible, embodied in solutions to the Schrodinger equation subject to the appropriate boundary conditions. However, the full irnplementation of such a program is impossible for most (one may dare say all) materials science and condensed matter systems and we must resort to various approximations and simplification. The degree of microscopic detail with which we probe physical phenomena is determined mainly by the resolution of our experimental tools, by the ability to found the theoretical analysis on microscopic principles and by the complexity, hence solubility, of the model. In many situations the level of complexity of the model, which is necessary in order to describe faithfully the physical phenomena, is such that analytical approaches fail to provide a solution. In these situations, which include the majority of material systems and phenomena, the use of computer-based methods [1–7] is essential.

Keywords

Amorphous Silicon Effective Medium Theory Grown Film Embed Atom Method Molecular Beam Epitaxial Growth 
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

  • Uzi Landman
    • 1
  • W. D. Luedtke
    • 1
  1. 1.School of PhysicsGeorgia Institute of TechnologyAtlantaUSA

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