Rapidly convergent bond order expansion for atomistic simulations
- 6 December 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 71 (23) , 3842-3845
- https://doi.org/10.1103/physrevlett.71.3842
Abstract
An O(N) and rapidly convergent method for calculating the bond order potential and forces for the atomistic simulation of covalent systems is described. A derivation of a novel many-atom expansion, which allows the Green’s functions, not only to handle the symmetry problem correctly but also to retrieve equivalence between the site-diagonal and intersite descriptions for the bond energy, is given. The convergence of the bond orders and bond energies is demonstrated for d-valent transition metals.Keywords
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