Paper Title:
Recent Development of Molecular Simulation Based on GPU in Material Science
  Abstract

Molecular simulation can provide mechanism insights into how material behaviour related to molecular properties and microscopic details of the arrangement of many molecules. With the development of Graphics Processing Unit (GPU), scientists have realized general purpose molecular simulations on GPU and the Common Unified Device Architecture (CUDA) environment. In this paper, we provided a brief overview of molecular simulation and CUDA, introduced the recent achievements in molecular simulation based on GPU in material science, mainly about Monte Carlo method and Molecular Dynamics. The recent research achievements have shown that GPUs can provide unprecedented computational power for scientific applications. With optimized algorithms and program codes, a single GPU can provide a performance equivalent to that of a distributed computer cluster. So, study of molecular simulations based on GPU will accelerate the development of material science in the future.

  Info
Periodical
Advanced Materials Research (Volumes 79-82)
Edited by
Yansheng Yin and Xin Wang
Pages
1309-1312
DOI
10.4028/www.scientific.net/AMR.79-82.1309
Citation
K. Yu, B. Zhu, "Recent Development of Molecular Simulation Based on GPU in Material Science", Advanced Materials Research, Vols. 79-82, pp. 1309-1312, 2009
Online since
August 2009
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$32.00
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