GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions,Journal of Chemical Theory and Computation

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GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-05-31 , DOI: 10.1021/acs.jctc.2c00266
T P Straatsma _{1,

2} , R Broer ₃ , A Sánchez-Mansilla ₄ , C Sousa ₅ , C de Graaf _{3,

4,

6}

Affiliation

GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.

中文翻译：

GronOR：分子片段波函数的可扩展和加速非正交配置相互作用

GronOR 是一个用于非正交配置交互计算的程序包。电子波函数是根据多构型分子片段波函数的反对称积来构造的。GronOR 中实现的非正交方法的计算复杂性应用于大型分子组装，需要一种充分利用大规模并行超级计算机架构和加速器技术的设计。这项工作描述了实施策略和由此产生的性能特征。除了并行化和加速之外，软件开发策略还包括故障恢复和异构计算方面。该程序是为大型超级计算机设计的，但也可以在小分子系统的小型集群和工作站上有效运行。

更新日期：2022-05-31

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