Recent Development of Molecular Simulation Based on GPU in Material Science

Abstract:

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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 and 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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Price:

$35.00

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