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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, and Y. Saad
Phys. Rev. B 50, 12234(R) – Published 15 October 1994
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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.

    DOI:https://doi.org/10.1103/PhysRevB.50.12234

    ©1994 American Physical Society

    Authors & Affiliations

    Xiaodun Jing, N. Troullier, David Dean, N. Binggeli, and James R. Chelikowsky

    • Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455

    K. Wu and Y. Saad

    • Department of Computer Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455

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    Vol. 50, Iss. 16 — 15 October 1994

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