• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals
【24h】

APS -APS March Meeting 2017 - Event - Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals

机译：APS -APS 2017年3月会议-活动-利用半局部函数和混合函数加速大规模的Kohn-Sham密度泛函理论计算

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The computational cost of standard Kohn-Sham density functional theory (KSDFT) calculations scale cubically with respect to the system size, which limits its use in large scale applications. In recent years, we have developed an alternative procedure called the pole expansion and selected inversion (PEXSI) method [1-2]. The PEXSI method solves KSDFT without solving any eigenvalue and eigenvector, and directly evaluates physical quantities including electron density, energy, atomic force, density of states, and local density of states. The overall algorithm scales as at most quadratically for all materials including insulators, semiconductors and the difficult metallic systems. The PEXSI method can be efficiently parallelized over 10,000 - 100,000 processors on high performance machines. The PEXSI method has been integrated into a number of community electronic structure software packages such as ATK, BigDFT, CP2K, DGDFT, FHI-aims and SIESTA, and has been used in a number of applications with 2D materials beyond 10,000 atoms [3]. The PEXSI method works for LDA, GGA and meta-GGA functionals. The mathematical structure for hybrid functional KSDFT calculations is significantly different. I will also discuss recent progress on using adaptive compressed exchange method for accelerating hybrid functional calculations [4].References:[1] L. Lin, J. Lu, L. Ying, R. Car and W. E, Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Commun. Math. Sci. 7, 755, 2009[2] L. Lin, M. Chen, C. Yang and L. He, Accelerating atomic orbital-based electronic structure calculation via pole Expansion and selected inversion, J. Phys. Condens. Matter 25, 295501, 2013[3] W. Hu, L. Lin, C. Yang, J. Dai and J. Yang, Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells, Nano Lett. 16 1675, 2016?[4] L. Lin, Adaptively compressed exchange operator, J. Chem. Theory Comput. 12, 2242, 2016
机译：标准Kohn-Sham密度泛函理论（KSDFT）计算的计算成本相对于系统大小呈三次方缩放，这限制了其在大规模应用中的使用。近年来，我们已经开发了一种称为极点展开和选择反演（PEXSI）方法的替代程序[1-2]。 PEXSI方法无需求解任何特征值和特征向量即可求解KSDFT，并直接评估物理量，包括电子密度，能量，原子力，态密度和态局部密度。对于包括绝缘体，半导体和困难的金属系统在内的所有材料，总体算法最多可按比例缩放。在高性能计算机上，PEXSI方法可以在10,000-100,000个处理器上有效地并行化。 PEXSI方法已集成到许多社区电子结构软件包中，例如ATK，BigDFT，CP2K，DGDFT，FHI-aims和SIESTA，并已用于超过10,000个原子的2D材料的许多应用中[3]。 PEXSI方法适用于LDA，GGA和meta-GGA功能。混合功能KSDFT计算的数学结构明显不同。我还将讨论使用自适应压缩交换方法加速混合函数计算的最新进展[4]。参考文献：[1] L. Lin，J. Lu，L. Ying，R. Car and W. E，快速算法提取逆矩阵的对角线及其在金属系统电子结构分析中的应用，Commun。数学。科学7，755，2009 [2] L. Lin，Chen M. Chen，C. Yang和L. He，借助极点展开和选定反演加速基于原子轨道的电子结构计算，J。Phys。凝结。问题25，295501，2013 [3] W. Hu，L. Lin，C. Yang，J. Dai和J. Yang，作为高效太阳能电池的边缘改性磷纳米薄片异质结，Nano Lett。 [16] L. Lin，2016年1月16日，[4]自适应压缩交换算子，J。Chem。理论计算。 2016年12月12日

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号