Ab initio molecular-dynamics simulations of Si clusters using the higher-order finite-difference-pseudopotential method

Xiaodun Jing, N. Troullier, David Dean, N. Binggeli, James R. Chelikowsky, K. Wu, Y. Saad

Research output: Contribution to journalArticlepeer-review

95 Scopus citations

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 languageEnglish (US)
Pages (from-to)12234-12237
Number of pages4
JournalPhysical Review B
Volume50
Issue number16
DOIs
StatePublished - Jan 1 1994

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