Bond-order potentials: Theory and implementation.
作者： A. P. Horsfield , A. M. Bratkovsky , M. Fearn , D. G. Pettifor , M. Aoki
DOI: 10.1103/PHYSREVB.53.12694
关键词:
摘要: The background theory and the details required for implementation of bond-order potentials are presented in a systematic fashion. is an O(N) tight binding that naturally parallelizable. Further, it straightforward to show how lowest-order approximation two-site expansion can reproduce Tersoff potential. accuracy forces demonstrated by means constant-energy molecular dynamics, which energy found be very well conserved. Thus, method both efficient computational useful analytic tool atomistic simulation materials. \textcopyright{} 1996 American Physical Society.
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