从头算弹性工作流在VLab科学网关

Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery Pub Date : 2013-07-22 DOI:10.1145/2484762.2484823

Pedro R. C. da Silveira, Lahiru Gunathilake, A. Holiday, Dave A. Yuen, M. Valdez, R. Wentzcovitch

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引用次数: 1

摘要

本文描述了在VLab Cyberinfrastructure中实现的晶体材料弹性系数(Cij)从头计算的科学工作流程[da Silveira et al.， 2008]。这个工作流程最近已经升级，可以处理所有对称的晶体，并集成到XSEDE中。首先，我们回顾底层的Cij计算，并明确列出每个Bravais格的不同要求。我们还描述了工作流管理及其处理操作的一般方法。我们通过计算金刚石在高压下的弹性系数来说明Cij的应用。最后，我们展望了未来的实施计划。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Ab initio elasticity workflow in the VLab science gateway

This paper describes a scientific workflow for ab initio calculations of elastic coefficients (Cij) of crystalline materials implemented in the VLab Cyberinfrastructure [da Silveira et al., 2008]. This workflow has recently been upgraded to treat crystals of all symmetries and integrated in the XSEDE. First we review the underlying Cij calculations and list explicitly different requirements for each Bravais lattice. We also describe the workflow management and its general method for handling actions. We illustrate the Cij application with a calculation of diamond's elastic coefficients at high pressures. We conclude with an outlook of future implementation plans.

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Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery

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