期刊
PHYSICA B-CONDENSED MATTER
卷 308, 期 -, 页码 1-7出版社
ELSEVIER
DOI: 10.1016/S0921-4526(01)00647-0
关键词
molecular-dynamics; silicon; hydrogen; self-interstitials
Ab initio molecular-dynamics (MD) simulations are increasingly being used to study defects in silicon. Simulated quenching and/or conjugate gradient calculations are now common tools to explore the minima of complicated potential energy surfaces. However, the real dynamics are in the constant-temperature runs, These highly computer-intensive simulations are still limited to real times of the order of picoseconds. However, they provide a fantastic window into processes that are beyond the reach of static (T = 0 K) calculations. In this paper, the challenges of constant-temperature ab initio MD simulations are discussed and examples given: the formation of H,, the diffusion of small self-interstitial clusters, the restless interstitial H., molecule, and the dynamic calculation of vibrational frequencies from the velocity-velocity autocorrelation function. The results are obtained using methods based on Sankey's 'ab initio tight-binding' approach, with atomic-like basis sets rather than plane waves. (C) 2001 Elsevier Science B.V. All rights reserved.
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