Bond-order potentials: Theory and implementation
A. P. HorsfieldOxford University, Department of Materials, Parks Road, Oxford OX1 3PH, United KingdomA. M. BratkovskyOxford University, Department of Materials, Parks Road, Oxford OX1 3PH, United KingdomM. FearnOxford University, Department of Materials, Parks Road, Oxford OX1 3PH, United KingdomD. G. PettiforOxford University, Department of Materials, Parks Road, Oxford OX1 3PH, United KingdomMasato AokiOxford University, Department of Materials, Parks Road, Oxford OX1 3PH, United Kingdom
1996en
ABI
Abstract
The background theory and the details required for implementation of bond-order potentials are presented in a systematic fashion. The theory is an O(N) implementation of tight binding that is naturally parallelizable. Further, it is straightforward to show how the lowest-order approximation to the two-site expansion can reproduce the Tersoff potential. The accuracy of the forces is demonstrated by means of constant-energy molecular dynamics, for which the energy is found to be very well conserved. Thus, the method is both an efficient computational method and a useful analytic tool for the atomistic simulation of materials. \textcopyright{} 1996 The American Physical Society.
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Cited by 20 references