Recent developments in the general atomic and molecular electronic structure system
Recent developments in the general atomic and molecular electronic structure system
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DOI：
10.1063/5.0005188
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发表时间：
2020-04-21
影响因子：
4.4
通讯作者：
Gordon, Mark S.
中科院分区：
文献类型：
--
作者：
Barca, Giuseppe M. J.;Bertoni, Colleen;Gordon, Mark S.
讨论了GamesS(通用原子和分子电子结构系统)和LibCChem(与GamesS相关的C++CPU/GPU库)最近实现的许多功能。这些特征包括碎片化方法，如碎片分子轨道、有效碎片势和有效碎片分子轨道方法，混合MPI/OpenMP方法，以及对恒等式二阶微扰理论的解析。在GamesS中实现了许多新的耦合团簇理论方法，如多层次密度泛函/紧束缚理论。加速器的作用，特别是图形处理单元，在LibCChem的新功能的背景下进行了讨论，因为随着计算机的功率急剧增加，这是与功率消耗相关的问题。考虑了维护和开发诸如GamesS之类的复杂程序套件的过程。简要总结了未来的发展方向。
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized.