Quantum molecular dynamics: Accelerating diffusion via parallel replica method.

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• 作者：I.I. Novoselov^a ; ^b ; ^{novoselov@vniia.ru} ; ^{novoselov92ivan@gmail.com} ; A.V. Yanilkin^a
• 关键词：Parallel replica dynamics ; Quantum molecular dynamics ; Point defects ; Self-diffusion ; Aluminum
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：1-7
• 全文大小：480 K
• 卷排序：128

文摘

Coupling of QMD to PRD extends simulation timescale by orders of magnitude. PRD errors due to rare event checks could be corrected. QMD + PRD results agree well with standard QMD and experiment.