Convergence of force calculations for noncrystalline Si
- 15 September 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 42 (8) , 5345-5348
- https://doi.org/10.1103/physrevb.42.5345
Abstract
We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points.Keywords
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