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Tight-binding molecular dynamics for materials simulations

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Journal of Computer-Aided Materials Design

Summary

Tight-binding molecular dynamics has recently emerged as a useful method for atomistic simulation of the structural, dynamical and electronic properties of realistic materials. The method incorporates quantum-mechanical calculations into molecular dynamics through an empirical tight-binding Hamiltonian and bridges the gap between ab initio molecular dynamics and simulations using empirical classical potentials. In this paper, we review the accuracy, efficiency, and predictive power of the method and discuss some opportunities and challenges for future development.

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Authors and Affiliations

  1. Ames Laboratory-USDOE and Department of Physics, Iowa State University, 50011-3020, Ames, IA, USA

    C. Z. Wang & K. M. Ho

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  1. C. Z. Wang
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  2. K. M. Ho
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Wang, C.Z., Ho, K.M. Tight-binding molecular dynamics for materials simulations. J Computer-Aided Mater Des 3, 139–148 (1996). https://doi.org/10.1007/BF01185646

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  • DOI: https://doi.org/10.1007/BF01185646

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