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O(N) Scaling Simulations of Silicon Bulk and Surface Properties Based on a Non-Orthogonal Tight-Binding Hamiltonian

Published online by Cambridge University Press:  10 February 2011

Noam Bernstein
Affiliation:
Division of Applied Sciences (DAS), Harvard University, Cambridge, MA 02138, noamb@dcmt.harvard.edu
Efthimios Kaxiras
Affiliation:
DAS and Physics Department, Harvard University, Cambridge, MA 02138
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Abstract

We have implemented a molecular-dynamics algorithm for silicon using a non-orthogonal tight-binding Hamiltonian with the functional form of Menon and Subbaswamy. Parameters for this Hamiltonian were determined by fitting to a database of first-principles total energy calculations of bulk phases and point defect formation energies. These geometries were chosen to reproduce the configurations seen in defective crystalline and amorphous silicon. We have also implemented the non-orthogonal density-matrix method, paying particular attention to data motion locality to facilitate efficient parallelization of the algorithm. The necessary sparse matrix operations (trace, transpose, matrix multiplication) have also been implemented on a single processor workstation with an algorithm which takes O(N) time. Tests of the method's accuracy involved calculations of surface energies and structural reconstructions and activation energies for bulk diffusion through concerted exchange. We present results of a simulation of the melting and rapid quenching of a silicon sample using molecular-dynamics, and examine the resulting structures.

Type
Research Article
Copyright
Copyright © Materials Research Society 1996

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References

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O(N) Scaling Simulations of Silicon Bulk and Surface Properties Based on a Non-Orthogonal Tight-Binding Hamiltonian
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O(N) Scaling Simulations of Silicon Bulk and Surface Properties Based on a Non-Orthogonal Tight-Binding Hamiltonian
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