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.
Original language | English (US) |
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Pages (from-to) | 12234-12237 |
Number of pages | 4 |
Journal | Physical Review B |
Volume | 50 |
Issue number | 16 |
DOIs | |
State | Published - 1994 |
Bibliographical note
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