GPU Accelerated Implementation of Density Functional Theory for Hybrid QM/MM Simulations

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• 作者：Mat铆as A. Nitsche ; Manuel Ferreria ; Esteban E. Mocskos ; Mariano C. Gonz谩lez Lebrero
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：March 11, 2014
• 年：2014
• 卷：10
• 期：3
• 页码：959-967
• 全文大小：440K
• 年卷期：v.10,no.3(March 11, 2014)
• ISSN：1549-9626

文摘

The hybrid simulation tools (QM/MM) evolved into a fundamental methodology for studying chemical reactivity in complex environments. This paper presents an implementation of electronic structure calculations based on density functional theory. This development is optimized for performing hybrid molecular dynamics simulations by making use of graphic processors (GPU) for the most computationally demanding parts (exchange-correlation terms). The proposed implementation is able to take advantage of modern GPUs achieving acceleration in relevant portions between 20 to 30 times faster than the CPU version. The presented code was extensively tested, both in terms of numerical quality and performance over systems of different size and composition.