Abinitiomolecular-dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method
- 15 October 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (16) , 12234-12237
- https://doi.org/10.1103/physrevb.50.12234
Abstract
We perform ab initio molecular-dynamics simulations using the higher-order finite-difference-pseudopotential (FDP) method to calculate the interatomic forces. Our approach is compared to molecular-dynamics-simulation calculations where the forces are calculated using a plane-wave basis. The ground-state structures of small silicon clusters obtained from the FDP simulation are in excellent agreement with those of the plane-wave method. The FDP method is performed completely in real space, and is easier to implement than methods based on a plane-wave expansion.Keywords
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