Phys. Rev. B 59, 16061–16064 (1999)Bond-order potential based on the Lanczos basisReceived 14 December 1998; revised 25 January 1999; published in the issue dated 15 June 1999 A general recursion method for tight-binding molecular dynamics simulations is described in terms of a bond-order potential based on the Lanczos basis. The simple recursive algorithm for calculating the band energy and the forces is intrinsically linear in the scaling of the computational efforts for large systems and very suitable for parallel computation. As a test of this method, constant energy molecular dynamics simulations are performed for carbon materials. The conserved total energy indicates that the forces are of good quality. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.16061
DOI:
10.1103/PhysRevB.59.16061
PACS:
71.15.Pd, 71.15.Fv, 71.15.Nc
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